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

C42H36F3N5O5 — CID 123568232

IUPAC3-[[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
SMILESCN(Cc1cccc(C(=O)O)c1)C(=O)C1=C=C=CC(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)=C1
InChIInChI=1S/C42H36F3N5O5/c1-49(26-28-9-5-12-32(20-28)41(54)55)40(53)31-11-7-10-29(22-31)39(52)48-36-15-14-34(50-18-3-2-4-19-50)24-35(36)37-23-30(16-17-46-37)38(51)47-25-27-8-6-13-33(21-27)42(43,44)45/h5-6,8-10,12-17,20-24H,2-4,18-19,25-26H2,1H3,(H,47,51)(H,48,52)(H,54,55)
InChIKeyZKBRVUKMIDQXQY-UHFFFAOYSA-N
MW747.77 g/mol
LogP7.16
Rot. Bonds11

About 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

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 (PubChem CID 123568232) has the molecular formula C42H36F3N5O5 and a molecular weight of 747.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID123568232
Molecular FormulaC42H36F3N5O5
Molecular Weight747.77 g/mol
Exact Mass747.27
IUPAC Name3-[[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
SMILESCN(Cc1cccc(C(=O)O)c1)C(=O)C1=C=C=CC(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)=C1
InChIInChI=1S/C42H36F3N5O5/c1-49(26-28-9-5-12-32(20-28)41(54)55)40(53)31-11-7-10-29(22-31)39(52)48-36-15-14-34(50-18-3-2-4-19-50)24-35(36)37-23-30(16-17-46-37)38(51)47-25-27-8-6-13-33(21-27)42(43,44)45/h5-6,8-10,12-17,20-24H,2-4,18-19,25-26H2,1H3,(H,47,51)(H,48,52)(H,54,55)
InChIKeyZKBRVUKMIDQXQY-UHFFFAOYSA-N
XLogP7.16
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.77
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoic acid
CID 81689703
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737336
5-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzylamino)-1-naphthoic acid
CID 25225010
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid
CID 118737335
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid
CID 118737337
4-[[2-[4-(Aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
CID 129012574
Benzoic acid, 4-(2-oxo-2-(((2-(1-piperidinyl)phenyl)-2-pyridinylmethyl)amino)ethyl)-
CID 3021467
3-[(3-Fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid
CID 44585901
1,3-Dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid
CID 118561131
6-((4-Fluoro-2-methylphenylamino)methyl)-2,3''-bipyridine-4-carboxylic acid
CID 44592300
3-[[5-[3-(Hydroxymethyl)phenyl]-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]benzoic acid
CID 172437281
4-[(2S,4R)-1-acetyl-2-methyl-4-(quinolin-6-ylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 172453002

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cccc(C(=O)O)c1)C(=O)C1=C=C=CC(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)=C1.
What is the InChIKey of 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?
The InChIKey is ZKBRVUKMIDQXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F3N5O5/c1-49(26-28-9-5-12-32(20-28)41(54)55)40(53)31-11-7-10-29(22-31)39(52)48-36-15-14-34(50-18-3-2-4-19-50)24-35(36)37-23-30(16-17-46-37)38(51)47-25-27-8-6-13-33(21-27)42(43,44)45/h5-6,8-10,12-17,20-24H,2-4,18-19,25-26H2,1H3,(H,47,51)(H,48,52)(H,54,55).
What are the key properties of 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?
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 has a molecular weight of 747.77 g/mol, XLogP of 7.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123568232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).