N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide

C29H37F3N2O4 — CID 124773573

About N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide

N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 124773573) has the molecular formula C29H37F3N2O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 124773573
• Molecular Formula: C29H37F3N2O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)C(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C29H37F3N2O4/c1-17-7-6-8-21(18(17)2)34-22-15-27(3,4)16-23(35)25(22)28(26(34)37,29(30,31)32)33-24(36)14-11-19-9-12-20(38-5)13-10-19/h9-10,12-13,17-18,21H,6-8,11,14-16H2,1-5H3,(H,33,36)/t17-,18-,21-,28+/m1/s1
• InChIKey: IWLZYVMXMDAYFU-FFMUDUJVSA-N
• XLogP: 5.36
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide?

The IUPAC name of N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide (CID 124773573) is N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)C(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C3=C2C(=O)CC(C)(C)C3)cc1.

What is the InChIKey of N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide?

The InChIKey is IWLZYVMXMDAYFU-FFMUDUJVSA-N. The full InChI is InChI=1S/C29H37F3N2O4/c1-17-7-6-8-21(18(17)2)34-22-15-27(3,4)16-23(35)25(22)28(26(34)37,29(30,31)32)33-24(36)14-11-19-9-12-20(38-5)13-10-19/h9-10,12-13,17-18,21H,6-8,11,14-16H2,1-5H3,(H,33,36)/t17-,18-,21-,28+/m1/s1.

What are the key properties of N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide?

N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 534.62 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 124773573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).