(3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid

C27H31F3N2O4 — CID 58020835

About (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid

(3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 58020835) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
• PubChem CID: 58020835
• Molecular Formula: C27H31F3N2O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
• SMILES: CN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21
• InChI: InChI=1S/C27H31F3N2O4/c1-31-23(15-25(33)34)26(35)32-12-11-19-13-21(9-10-24(19)32)36-16-20-8-7-18(14-22(20)27(28,29)30)17-5-3-2-4-6-17/h7-10,13-14,17,23,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/t23-/m1/s1
• InChIKey: HOYUYMCEOZIOFM-HSZRJFAPSA-N
• XLogP: 5.28
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid (CID 58020835) is (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid is CN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21.

What is the InChIKey of (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?

The InChIKey is HOYUYMCEOZIOFM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-31-23(15-25(33)34)26(35)32-12-11-19-13-21(9-10-24(19)32)36-16-20-8-7-18(14-22(20)27(28,29)30)17-5-3-2-4-6-17/h7-10,13-14,17,23,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/t23-/m1/s1.

What are the key properties of (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?

(3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 504.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 58020835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).