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

C29H37F3N2O4 — CID 124773574

IUPACN-[(3S)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(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
InChIInChI=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-/m0/s1
InChIKeyIWLZYVMXMDAYFU-IXWSHXFHSA-N
MW534.62 g/mol
LogP5.36
Rot. Bonds6

About N-[(3S)-1-[(1R,2R,3S)-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,3S)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 124773574) has the molecular formula C29H37F3N2O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[(3S)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID124773574
Molecular FormulaC29H37F3N2O4
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC NameN-[(3S)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(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
InChIInChI=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-/m0/s1
InChIKeyIWLZYVMXMDAYFU-IXWSHXFHSA-N
XLogP5.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1R,2R,3S)-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,3S)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide (CID 124773574) is N-[(3S)-1-[(1R,2R,3S)-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,3S)-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,3S)-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,3S)-2,3-dimethylcyclohexyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is IWLZYVMXMDAYFU-IXWSHXFHSA-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-/m0/s1.
What are the key properties of N-[(3S)-1-[(1R,2R,3S)-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,3S)-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,3S)-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 124773574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).