3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid

C32H28ClF3N2O4 — CID 57390854

IUPAC3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C[C@H](CC2CC2)C(=O)c2cc3cc(Cl)ccc3n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H28ClF3N2O4/c33-25-10-11-27-22(16-25)17-28(38(27)26-3-1-2-24(18-26)32(34,35)36)30(41)23(14-19-4-5-19)15-20-6-8-21(9-7-20)31(42)37-13-12-29(39)40/h1-3,6-11,16-19,23H,4-5,12-15H2,(H,37,42)(H,39,40)/t23-/m0/s1
InChIKeyYOFHXKXENHFFJZ-QHCPKHFHSA-N
MW597.03 g/mol
LogP7.35
Rot. Bonds11

About 3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 57390854) has the molecular formula C32H28ClF3N2O4 and a molecular weight of 597.03 g/mol. Its IUPAC name is 3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID57390854
Molecular FormulaC32H28ClF3N2O4
Molecular Weight597.03 g/mol
Exact Mass596.17
IUPAC Name3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C[C@H](CC2CC2)C(=O)c2cc3cc(Cl)ccc3n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H28ClF3N2O4/c33-25-10-11-27-22(16-25)17-28(38(27)26-3-1-2-24(18-26)32(34,35)36)30(41)23(14-19-4-5-19)15-20-6-8-21(9-7-20)31(42)37-13-12-29(39)40/h1-3,6-11,16-19,23H,4-5,12-15H2,(H,37,42)(H,39,40)/t23-/m0/s1
InChIKeyYOFHXKXENHFFJZ-QHCPKHFHSA-N
XLogP7.35
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid
CID 66846375
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CID 11191800
3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 11852647
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CID 7900650
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 58353564
3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 59114892
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021
3-[[4-[[1-propoxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224290
4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid
CID 119171048
3-[[4-[[3-(3,5-dichlorophenyl)-5-[5-(trifluoromethyl)-2,3-dihydro-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 143178148
3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742121
2,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496955

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid (CID 57390854) is 3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C[C@H](CC2CC2)C(=O)c2cc3cc(Cl)ccc3n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is YOFHXKXENHFFJZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H28ClF3N2O4/c33-25-10-11-27-22(16-25)17-28(38(27)26-3-1-2-24(18-26)32(34,35)36)30(41)23(14-19-4-5-19)15-20-6-8-21(9-7-20)31(42)37-13-12-29(39)40/h1-3,6-11,16-19,23H,4-5,12-15H2,(H,37,42)(H,39,40)/t23-/m0/s1.
What are the key properties of 3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 597.03 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57390854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).