(3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol

C28H42F3NO — CID 170044088

About (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol

(3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol (PubChem CID 170044088) has the molecular formula C28H42F3NO and a molecular weight of 465.64 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol
• PubChem CID: 170044088
• Molecular Formula: C28H42F3NO
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.32
• IUPAC Name: (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C(CCN4CCC(C(F)(F)F)CC4)CCC23)CCC(C)C1O
• InChI: InChI=1S/C28H42F3NO/c1-19-6-7-21(20(2)26(19)33)8-9-22-5-4-15-27(3)23(10-11-25(22)27)12-16-32-17-13-24(14-18-32)28(29,30)31/h8-9,19,23-26,33H,2,4-7,10-18H2,1,3H3/b21-8-,22-9+
• InChIKey: GAKAYTAARXQZJL-MHBGYONJSA-N
• XLogP: 7.07
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol?

The IUPAC name of (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol (CID 170044088) is (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol.

What is the SMILES notation for (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol?

The canonical SMILES for (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCCC3(C)C(CCN4CCC(C(F)(F)F)CC4)CCC23)CCC(C)C1O.

What is the InChIKey of (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol?

The InChIKey is GAKAYTAARXQZJL-MHBGYONJSA-N. The full InChI is InChI=1S/C28H42F3NO/c1-19-6-7-21(20(2)26(19)33)8-9-22-5-4-15-27(3)23(10-11-25(22)27)12-16-32-17-13-24(14-18-32)28(29,30)31/h8-9,19,23-26,33H,2,4-7,10-18H2,1,3H3/b21-8-,22-9+.

What are the key properties of (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol?

(3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol has a molecular weight of 465.64 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 170044088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).