tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

C147H187ClF9N25O17 — CID 159092431

IUPACtert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(CCCl)CC1.CC(C)(C)OC(=O)N1CCN(CCN)CC1.CC(C)(C)OC(=O)N1CCN(CCO)CC1.CN(CCN1CCNCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CN(CCN1CCNCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/2C40H44F3N7O3.C33H29F3N4O4.C11H21ClN2O2.C11H23N3O2.C11H22N2O3.CH4/c2*1-48(21-22-49-19-15-44-16-20-49)39(53)31-9-6-8-29(24-31)38(52)47-35-12-11-33(50-17-3-2-4-18-50)26-34(35)36-25-30(13-14-45-36)37(51)46-27-28-7-5-10-32(23-28)40(41,42)43;34-33(35,36)25-9-4-6-21(16-25)20-38-30(41)23-12-13-37-29(18-23)27-19-26(40-14-2-1-3-15-40)10-11-28(27)39-31(42)22-7-5-8-24(17-22)32(43)44;2*1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;1-11(2,3)16-10(15)13-6-4-12(5-7-13)8-9-14;/h2*5-14,23-26,44H,2-4,15-22,27H2,1H3,(H,46,51)(H,47,52);4-13,16-19H,1-3,14-15,20H2,(H,38,41)(H,39,42)(H,43,44);4-9H2,1-3H3;4-9,12H2,1-3H3;14H,4-9H2,1-3H3;1H4
InChIKeyKCFRTXSRQGJCIP-UHFFFAOYSA-N
MW2782.71 g/mol
LogP21.92
Rot. Bonds36

About tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (PubChem CID 159092431) has the molecular formula C147H187ClF9N25O17 and a molecular weight of 2782.71 g/mol. Its IUPAC name is tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
PubChem CID159092431
Molecular FormulaC147H187ClF9N25O17
Molecular Weight2782.71 g/mol
Exact Mass2780.41
IUPAC Nametert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(CCCl)CC1.CC(C)(C)OC(=O)N1CCN(CCN)CC1.CC(C)(C)OC(=O)N1CCN(CCO)CC1.CN(CCN1CCNCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CN(CCN1CCNCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/2C40H44F3N7O3.C33H29F3N4O4.C11H21ClN2O2.C11H23N3O2.C11H22N2O3.CH4/c2*1-48(21-22-49-19-15-44-16-20-49)39(53)31-9-6-8-29(24-31)38(52)47-35-12-11-33(50-17-3-2-4-18-50)26-34(35)36-25-30(13-14-45-36)37(51)46-27-28-7-5-10-32(23-28)40(41,42)43;34-33(35,36)25-9-4-6-21(16-25)20-38-30(41)23-12-13-37-29(18-23)27-19-26(40-14-2-1-3-15-40)10-11-28(27)39-31(42)22-7-5-8-24(17-22)32(43)44;2*1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;1-11(2,3)16-10(15)13-6-4-12(5-7-13)8-9-14;/h2*5-14,23-26,44H,2-4,15-22,27H2,1H3,(H,46,51)(H,47,52);4-13,16-19H,1-3,14-15,20H2,(H,38,41)(H,39,42)(H,43,44);4-9H2,1-3H3;4-9,12H2,1-3H3;14H,4-9H2,1-3H3;1H4
InChIKeyKCFRTXSRQGJCIP-UHFFFAOYSA-N
XLogP21.92
TPSA476.04 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002782.71
LogP ≤ 521.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

3-((2-(4-((3-(Trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzoic acid
CID 66586784
3-[[Methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid
CID 66587941
2-[2-[2-[2-[2-[2-[[3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxylate
CID 89936941
2-[2-[[3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethyl 4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxylate
CID 117787098
3-[[Methyl-[5-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]cyclohexa-1,2,3,5-tetraene-1-carbonyl]amino]methyl]benzoic acid
CID 123568232
2-[2-[[[6-(chloromethyl)pyridin-2-yl]-hydroxymethyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 132126441
3-[[[3-[Hydroxy-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]benzoyl]-methylamino]methyl]benzoic acid
CID 132126827
2-[2-[[hydroxy-[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 132126847
Tert-butyl 4-[2-[[6-[[2-[4-[hydroxy-[[3-(trifluoromethyl)phenyl]methylamino]methyl]pyridin-2-yl]-4-piperidin-1-ylphenyl]carbamoyl]pyridin-2-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate
CID 144312346
3-[[2-(4-formyl-2-pyridinyl)-4-piperidin-1-ylphenyl]carbamoyl]benzoic acid;N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 144368606
Ethane;3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
CID 144368669
2-[2-[(3-acetylbenzoyl)amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;methane;3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
CID 157109535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (CID 159092431) is tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is C.CC(C)(C)OC(=O)N1CCN(CCCl)CC1.CC(C)(C)OC(=O)N1CCN(CCN)CC1.CC(C)(C)OC(=O)N1CCN(CCO)CC1.CN(CCN1CCNCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CN(CCN1CCNCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is KCFRTXSRQGJCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H44F3N7O3.C33H29F3N4O4.C11H21ClN2O2.C11H23N3O2.C11H22N2O3.CH4/c2*1-48(21-22-49-19-15-44-16-20-49)39(53)31-9-6-8-29(24-31)38(52)47-35-12-11-33(50-17-3-2-4-18-50)26-34(35)36-25-30(13-14-45-36)37(51)46-27-28-7-5-10-32(23-28)40(41,42)43;34-33(35,36)25-9-4-6-21(16-25)20-38-30(41)23-12-13-37-29(18-23)27-19-26(40-14-2-1-3-15-40)10-11-28(27)39-31(42)22-7-5-8-24(17-22)32(43)44;2*1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;1-11(2,3)16-10(15)13-6-4-12(5-7-13)8-9-14;/h2*5-14,23-26,44H,2-4,15-22,27H2,1H3,(H,46,51)(H,47,52);4-13,16-19H,1-3,14-15,20H2,(H,38,41)(H,39,42)(H,43,44);4-9H2,1-3H3;4-9,12H2,1-3H3;14H,4-9H2,1-3H3;1H4.
What are the key properties of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 2782.71 g/mol, XLogP of 21.92, 36 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate;methane;bis(3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 159092431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).