4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid

C28H27F3N2O3 — CID 123539261

IUPAC4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)C1c2ncc(C(=O)NCc3ccc(C(=O)O)cc3)cc2CC1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F3N2O3/c1-16(2)24-20(11-17-5-9-23(10-6-17)28(29,30)31)12-21-13-22(15-32-25(21)24)26(34)33-14-18-3-7-19(8-4-18)27(35)36/h3-10,13,15-16,20,24H,11-12,14H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyWDDQLLFKZVBFMN-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.88
Rot. Bonds7

About 4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid

4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 123539261) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID123539261
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)C1c2ncc(C(=O)NCc3ccc(C(=O)O)cc3)cc2CC1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F3N2O3/c1-16(2)24-20(11-17-5-9-23(10-6-17)28(29,30)31)12-21-13-22(15-32-25(21)24)26(34)33-14-18-3-7-19(8-4-18)27(35)36/h3-10,13,15-16,20,24H,11-12,14H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyWDDQLLFKZVBFMN-UHFFFAOYSA-N
XLogP5.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 123801217
N-[(3-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129035027
2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 53152267
(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282380
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid
CID 118274901
(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118894323
3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67160968
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
4-(propan-2-ylsulfinylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 71168865
methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 123781013

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid (CID 123539261) is 4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid is CC(C)C1c2ncc(C(=O)NCc3ccc(C(=O)O)cc3)cc2CC1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is WDDQLLFKZVBFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-16(2)24-20(11-17-5-9-23(10-6-17)28(29,30)31)12-21-13-22(15-32-25(21)24)26(34)33-14-18-3-7-19(8-4-18)27(35)36/h3-10,13,15-16,20,24H,11-12,14H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 496.53 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 123539261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).