N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide

C29H46F3NO2 — CID 162070064

About N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide

N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 162070064) has the molecular formula C29H46F3NO2 and a molecular weight of 497.69 g/mol. Its IUPAC name is N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide
• PubChem CID: 162070064
• Molecular Formula: C29H46F3NO2
• Molecular Weight: 497.69 g/mol
• Exact Mass: 497.35
• IUPAC Name: N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide
• SMILES: C[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](NC(=O)C(F)(F)F)C3)CCC[C@]12C
• InChI: InChI=1S/C29H46F3NO2/c1-19(8-6-14-27(2,3)4)24-12-13-25-21(9-7-15-28(24,25)5)11-10-20-16-22(18-23(34)17-20)33-26(35)29(30,31)32/h10-11,19,22-25,34H,6-9,12-18H2,1-5H3,(H,33,35)/b20-10+,21-11+/t19-,22-,23-,24-,25+,28-/m1/s1
• InChIKey: HQZMQZJNMYEQSN-OMQFOXIFSA-N
• XLogP: 7.50
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.69
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide (CID 162070064) is N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide is C[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](NC(=O)C(F)(F)F)C3)CCC[C@]12C.

What is the InChIKey of N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide?

The InChIKey is HQZMQZJNMYEQSN-OMQFOXIFSA-N. The full InChI is InChI=1S/C29H46F3NO2/c1-19(8-6-14-27(2,3)4)24-12-13-25-21(9-7-15-28(24,25)5)11-10-20-16-22(18-23(34)17-20)33-26(35)29(30,31)32/h10-11,19,22-25,34H,6-9,12-18H2,1-5H3,(H,33,35)/b20-10+,21-11+/t19-,22-,23-,24-,25+,28-/m1/s1.

What are the key properties of N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide?

N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 497.69 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162070064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).