4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

C27H22F6N2O3 — CID 53326475

IUPAC4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22F6N2O3/c1-15(17-4-6-18(7-5-17)25(37)38)34-24(36)22-13-21(27(31,32)33)12-19-10-11-35(23(19)22)14-16-2-8-20(9-3-16)26(28,29)30/h2-9,12-13,15H,10-11,14H2,1H3,(H,34,36)(H,37,38)/t15-/m0/s1
InChIKeyKUCXVWMJDTUHKY-HNNXBMFYSA-N
MW536.47 g/mol
LogP6.48
Rot. Bonds6

About 4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 53326475) has the molecular formula C27H22F6N2O3 and a molecular weight of 536.47 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID53326475
Molecular FormulaC27H22F6N2O3
Molecular Weight536.47 g/mol
Exact Mass536.15
IUPAC Name4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22F6N2O3/c1-15(17-4-6-18(7-5-17)25(37)38)34-24(36)22-13-21(27(31,32)33)12-19-10-11-35(23(19)22)14-16-2-8-20(9-3-16)26(28,29)30/h2-9,12-13,15H,10-11,14H2,1H3,(H,34,36)(H,37,38)/t15-/m0/s1
InChIKeyKUCXVWMJDTUHKY-HNNXBMFYSA-N
XLogP6.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 53326475) is 4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is KUCXVWMJDTUHKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H22F6N2O3/c1-15(17-4-6-18(7-5-17)25(37)38)34-24(36)22-13-21(27(31,32)33)12-19-10-11-35(23(19)22)14-16-2-8-20(9-3-16)26(28,29)30/h2-9,12-13,15H,10-11,14H2,1H3,(H,34,36)(H,37,38)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 536.47 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 53326475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).