(3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

C26H40F3NO2 — CID 170043340

About (3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

(3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (PubChem CID 170043340) has the molecular formula C26H40F3NO2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• PubChem CID: 170043340
• Molecular Formula: C26H40F3NO2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.30
• IUPAC Name: (3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• SMILES: COC1(C(F)(F)F)CN(CCCC2CCC3/C(=C/C=C4/CCCC(O)C4)CCCC23C)C1
• InChI: InChI=1S/C26H40F3NO2/c1-24-14-4-7-20(11-10-19-6-3-9-22(31)16-19)23(24)13-12-21(24)8-5-15-30-17-25(18-30,32-2)26(27,28)29/h10-11,21-23,31H,3-9,12-18H2,1-2H3/b19-10-,20-11+
• InChIKey: VTYVFGGZLVHMSN-DIEJBQTFSA-N
• XLogP: 6.03
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (CID 170043340) is (3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

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

The canonical SMILES for (3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is COC1(C(F)(F)F)CN(CCCC2CCC3/C(=C/C=C4/CCCC(O)C4)CCCC23C)C1.

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

The InChIKey is VTYVFGGZLVHMSN-DIEJBQTFSA-N. The full InChI is InChI=1S/C26H40F3NO2/c1-24-14-4-7-20(11-10-19-6-3-9-22(31)16-19)23(24)13-12-21(24)8-5-15-30-17-25(18-30,32-2)26(27,28)29/h10-11,21-23,31H,3-9,12-18H2,1-2H3/b19-10-,20-11+.

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

(3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 455.61 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 170043340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).