acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

C116H121F9N16O13 — CID 159008533

IUPACacetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC=O.CC=O.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N3CCCNCC3)c2)c1.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N3CCCNCC3)c2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/2C38H39F3N6O3.C33H29F3N4O4.C5H10O2.C2H4O/c2*39-38(40,41)30-10-4-7-26(21-30)25-44-35(48)28-13-15-43-34(23-28)32-24-31(46-17-2-1-3-18-46)11-12-33(32)45-36(49)27-8-5-9-29(22-27)37(50)47-19-6-14-42-16-20-47;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;1-5(2,3)7-4-6;1-2-3/h2*4-5,7-13,15,21-24,42H,1-3,6,14,16-20,25H2,(H,44,48)(H,45,49);4-13,16-19H,1-3,14-15,20H2,(H,38,41)(H,39,42)(H,43,44);4H,1-3H3;2H,1H3
InChIKeyJSFKKYCUWSNVDI-UHFFFAOYSA-N
MW2118.32 g/mol
LogP20.55
Rot. Bonds25

About acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (PubChem CID 159008533) has the molecular formula C116H121F9N16O13 and a molecular weight of 2118.32 g/mol. Its IUPAC name is acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Nameacetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
PubChem CID159008533
Molecular FormulaC116H121F9N16O13
Molecular Weight2118.32 g/mol
Exact Mass2116.92
IUPAC Nameacetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC=O.CC=O.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N3CCCNCC3)c2)c1.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N3CCCNCC3)c2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/2C38H39F3N6O3.C33H29F3N4O4.C5H10O2.C2H4O/c2*39-38(40,41)30-10-4-7-26(21-30)25-44-35(48)28-13-15-43-34(23-28)32-24-31(46-17-2-1-3-18-46)11-12-33(32)45-36(49)27-8-5-9-29(22-27)37(50)47-19-6-14-42-16-20-47;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;1-5(2,3)7-4-6;1-2-3/h2*4-5,7-13,15,21-24,42H,1-3,6,14,16-20,25H2,(H,44,48)(H,45,49);4-13,16-19H,1-3,14-15,20H2,(H,38,41)(H,39,42)(H,43,44);4H,1-3H3;2H,1H3
InChIKeyJSFKKYCUWSNVDI-UHFFFAOYSA-N
XLogP20.55
TPSA368.34 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002118.32
LogP ≤ 520.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);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-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid
CID 56966218
3-((2-(4-((3-(Trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzoic acid
CID 66586784
3-((4-(Diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)benzoic acid
CID 66586873
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
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
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
3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;ethane
CID 144368814
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 acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (CID 159008533) is acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is CC(C)(C)OC=O.CC=O.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N3CCCNCC3)c2)c1.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N3CCCNCC3)c2)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 acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is JSFKKYCUWSNVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H39F3N6O3.C33H29F3N4O4.C5H10O2.C2H4O/c2*39-38(40,41)30-10-4-7-26(21-30)25-44-35(48)28-13-15-43-34(23-28)32-24-31(46-17-2-1-3-18-46)11-12-33(32)45-36(49)27-8-5-9-29(22-27)37(50)47-19-6-14-42-16-20-47;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;1-5(2,3)7-4-6;1-2-3/h2*4-5,7-13,15,21-24,42H,1-3,6,14,16-20,25H2,(H,44,48)(H,45,49);4-13,16-19H,1-3,14-15,20H2,(H,38,41)(H,39,42)(H,43,44);4H,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 2118.32 g/mol, XLogP of 20.55, 25 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;tert-butyl formate;bis(2-[2-[[3-(1,4-diazepane-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide);3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 159008533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).