3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

C110H110ClF9N14O11 — CID 161222213

IUPAC3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESCN(CCCl)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.COCCN(C)CCN(C)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)CCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H45F3N6O4.C36H35ClF3N5O3.C34H30F3N3O4/c1-47(21-22-53-3)19-20-48(2)39(52)31-11-8-10-29(24-31)38(51)46-35-14-13-33(49-17-5-4-6-18-49)26-34(35)36-25-30(15-16-44-36)37(50)45-27-28-9-7-12-32(23-28)40(41,42)43;1-44(18-14-37)35(48)27-9-6-8-25(20-27)34(47)43-31-12-11-29(45-16-3-2-4-17-45)22-30(31)32-21-26(13-15-41-32)33(46)42-23-24-7-5-10-28(19-24)36(38,39)40;35-34(36,37)26-9-4-6-22(18-26)10-13-31(41)23-14-15-38-30(20-23)28-21-27(40-16-2-1-3-17-40)11-12-29(28)39-32(42)24-7-5-8-25(19-24)33(43)44/h7-16,23-26H,4-6,17-22,27H2,1-3H3,(H,45,50)(H,46,51);5-13,15,19-22H,2-4,14,16-18,23H2,1H3,(H,42,46)(H,43,47);4-9,11-12,14-15,18-21H,1-3,10,13,16-17H2,(H,39,42)(H,43,44)
InChIKeyUXQXBKUAWHTHIH-UHFFFAOYSA-N
MW2010.61 g/mol
LogP21.36
Rot. Bonds33

About 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (PubChem CID 161222213) has the molecular formula C110H110ClF9N14O11 and a molecular weight of 2010.61 g/mol. Its IUPAC name is 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
PubChem CID161222213
Molecular FormulaC110H110ClF9N14O11
Molecular Weight2010.61 g/mol
Exact Mass2008.80
IUPAC Name3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESCN(CCCl)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.COCCN(C)CCN(C)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)CCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H45F3N6O4.C36H35ClF3N5O3.C34H30F3N3O4/c1-47(21-22-53-3)19-20-48(2)39(52)31-11-8-10-29(24-31)38(51)46-35-14-13-33(49-17-5-4-6-18-49)26-34(35)36-25-30(15-16-44-36)37(50)45-27-28-9-7-12-32(23-28)40(41,42)43;1-44(18-14-37)35(48)27-9-6-8-25(20-27)34(47)43-31-12-11-29(45-16-3-2-4-17-45)22-30(31)32-21-26(13-15-41-32)33(46)42-23-24-7-5-10-28(19-24)36(38,39)40;35-34(36,37)26-9-4-6-22(18-26)10-13-31(41)23-14-15-38-30(20-23)28-21-27(40-16-2-1-3-17-40)11-12-29(28)39-32(42)24-7-5-8-25(19-24)33(43)44/h7-16,23-26H,4-6,17-22,27H2,1-3H3,(H,45,50)(H,46,51);5-13,15,19-22H,2-4,14,16-18,23H2,1H3,(H,42,46)(H,43,47);4-9,11-12,14-15,18-21H,1-3,10,13,16-17H2,(H,39,42)(H,43,44)
InChIKeyUXQXBKUAWHTHIH-UHFFFAOYSA-N
XLogP21.36
TPSA301.35 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002010.61
LogP ≤ 521.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

3-(2-Chloro-2,2-difluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827781
3-(2-Chloro-2-fluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827824
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
2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-methyl-N-(2-morpholin-4-ylethyl)carbamate
CID 89927750
3-[[4-Piperidin-1-yl-2-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]pyridin-2-yl]phenyl]carbamoyl]benzoic acid
CID 89936683
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-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 123451946
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

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (CID 161222213) is 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is CN(CCCl)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.COCCN(C)CCN(C)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)CCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is UXQXBKUAWHTHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N6O4.C36H35ClF3N5O3.C34H30F3N3O4/c1-47(21-22-53-3)19-20-48(2)39(52)31-11-8-10-29(24-31)38(51)46-35-14-13-33(49-17-5-4-6-18-49)26-34(35)36-25-30(15-16-44-36)37(50)45-27-28-9-7-12-32(23-28)40(41,42)43;1-44(18-14-37)35(48)27-9-6-8-25(20-27)34(47)43-31-12-11-29(45-16-3-2-4-17-45)22-30(31)32-21-26(13-15-41-32)33(46)42-23-24-7-5-10-28(19-24)36(38,39)40;35-34(36,37)26-9-4-6-22(18-26)10-13-31(41)23-14-15-38-30(20-23)28-21-27(40-16-2-1-3-17-40)11-12-29(28)39-32(42)24-7-5-8-25(19-24)33(43)44/h7-16,23-26H,4-6,17-22,27H2,1-3H3,(H,45,50)(H,46,51);5-13,15,19-22H,2-4,14,16-18,23H2,1H3,(H,42,46)(H,43,47);4-9,11-12,14-15,18-21H,1-3,10,13,16-17H2,(H,39,42)(H,43,44).
What are the key properties of 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 2010.61 g/mol, XLogP of 21.36, 33 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-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-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 161222213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).