3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid

C27H23F3N2O3 — CID 162713189

IUPAC3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2C[C@H](N[C@@H]3CCc4ccccc43)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)19-9-11-20(12-10-19)32-24(17-5-3-6-18(14-17)26(34)35)15-23(25(32)33)31-22-13-8-16-4-1-2-7-21(16)22/h1-7,9-12,14,22-24,31H,8,13,15H2,(H,34,35)/t22-,23+,24+/m1/s1
InChIKeyBUDJOYCNSIWLEQ-SGNDLWITSA-N
MW480.49 g/mol
LogP5.53
Rot. Bonds5

About 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid

3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid (PubChem CID 162713189) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid
PubChem CID162713189
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2C[C@H](N[C@@H]3CCc4ccccc43)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)19-9-11-20(12-10-19)32-24(17-5-3-6-18(14-17)26(34)35)15-23(25(32)33)31-22-13-8-16-4-1-2-7-21(16)22/h1-7,9-12,14,22-24,31H,8,13,15H2,(H,34,35)/t22-,23+,24+/m1/s1
InChIKeyBUDJOYCNSIWLEQ-SGNDLWITSA-N
XLogP5.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid with MolForge

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Related Compounds

4-fluoro-2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055321
Evocalcet Impurity 43
CID 58973485
3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
CID 59200573
3-[1-[2-(2-Fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
CID 66813558
4-[(S)-3-[(R)-1-(naphthalen-1-yl)ethylamino]pyrrolidin-1-yl]benzoic acid hydrochloride
CID 67407227
2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055329
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2,5-bis-trifluoromethyl-benzoylamino)-phenyl]-propionic acid
CID 44376295
4-[1-[2-(2-Fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
CID 71580572
4-[(1-Benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid
CID 4678779
4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 118100947
US10233182, Example 161
CID 118417225
US10233182, Example 156
CID 118418034

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid (CID 162713189) is 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid is O=C(O)c1cccc([C@@H]2C[C@H](N[C@@H]3CCc4ccccc43)C(=O)N2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid?
The InChIKey is BUDJOYCNSIWLEQ-SGNDLWITSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c28-27(29,30)19-9-11-20(12-10-19)32-24(17-5-3-6-18(14-17)26(34)35)15-23(25(32)33)31-22-13-8-16-4-1-2-7-21(16)22/h1-7,9-12,14,22-24,31H,8,13,15H2,(H,34,35)/t22-,23+,24+/m1/s1.
What are the key properties of 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid?
3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid has a molecular weight of 480.49 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 162713189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).