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

C25H38F3NO — CID 170043888

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

(1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (PubChem CID 170043888) has the molecular formula C25H38F3NO and a molecular weight of 425.58 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• PubChem CID: 170043888
• Molecular Formula: C25H38F3NO
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.29
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• SMILES: CC12CCC/C(=C\C=C3\CCC[C@H](O)C3)C1CC[C@@H]2CCN1CCC(C(F)(F)F)C1
• InChI: InChI=1S/C25H38F3NO/c1-24-13-3-5-19(8-7-18-4-2-6-22(30)16-18)23(24)10-9-20(24)11-14-29-15-12-21(17-29)25(26,27)28/h7-8,20-23,30H,2-6,9-17H2,1H3/b18-7-,19-8+/t20-,21?,22+,23?,24?/m1/s1
• InChIKey: VWJKSCVLGFVWGF-OJRAAGLWSA-N
• XLogP: 6.26
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (CID 170043888) is (1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

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

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is CC12CCC/C(=C\C=C3\CCC[C@H](O)C3)C1CC[C@@H]2CCN1CCC(C(F)(F)F)C1.

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

The InChIKey is VWJKSCVLGFVWGF-OJRAAGLWSA-N. The full InChI is InChI=1S/C25H38F3NO/c1-24-13-3-5-19(8-7-18-4-2-6-22(30)16-18)23(24)10-9-20(24)11-14-29-15-12-21(17-29)25(26,27)28/h7-8,20-23,30H,2-6,9-17H2,1H3/b18-7-,19-8+/t20-,21?,22+,23?,24?/m1/s1.

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

(1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 425.58 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 170043888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).