N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide

C28H38F3NO3 — CID 86267664

IUPACN-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESC=C1CC[C@H]2[C@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C28H38F3NO3/c1-17-4-9-23-22(15-32-25(35)18-5-7-19(8-6-18)28(29,30)31)24(11-13-26(17,23)2)27(3)12-10-21(34)14-20(27)16-33/h5-8,20-24,33-34H,1,4,9-16H2,2-3H3,(H,32,35)/t20-,21+,22+,23+,24+,26-,27+/m1/s1
InChIKeyZHTOCEVAWPIQPR-CRUHNJGSSA-N
MW493.61 g/mol
LogP5.59
Rot. Bonds5

About N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 86267664) has the molecular formula C28H38F3NO3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID86267664
Molecular FormulaC28H38F3NO3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC NameN-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESC=C1CC[C@H]2[C@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C28H38F3NO3/c1-17-4-9-23-22(15-32-25(35)18-5-7-19(8-6-18)28(29,30)31)24(11-13-26(17,23)2)27(3)12-10-21(34)14-20(27)16-33/h5-8,20-24,33-34H,1,4,9-16H2,2-3H3,(H,32,35)/t20-,21+,22+,23+,24+,26-,27+/m1/s1
InChIKeyZHTOCEVAWPIQPR-CRUHNJGSSA-N
XLogP5.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide (CID 86267664) is N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide is C=C1CC[C@H]2[C@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZHTOCEVAWPIQPR-CRUHNJGSSA-N. The full InChI is InChI=1S/C28H38F3NO3/c1-17-4-9-23-22(15-32-25(35)18-5-7-19(8-6-18)28(29,30)31)24(11-13-26(17,23)2)27(3)12-10-21(34)14-20(27)16-33/h5-8,20-24,33-34H,1,4,9-16H2,2-3H3,(H,32,35)/t20-,21+,22+,23+,24+,26-,27+/m1/s1.
What are the key properties of N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 493.61 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 86267664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).