(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

C27H43F2NO — CID 170046446

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

(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (PubChem CID 170046446) has the molecular formula C27H43F2NO and a molecular weight of 435.64 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• PubChem CID: 170046446
• Molecular Formula: C27H43F2NO
• Molecular Weight: 435.64 g/mol
• Exact Mass: 435.33
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• SMILES: C[C@@H](CN1CCC(C(F)F)CC1)C1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C
• InChI: InChI=1S/C27H43F2NO/c1-19(18-30-15-12-22(13-16-30)26(28)29)24-10-11-25-21(6-4-14-27(24,25)2)9-8-20-5-3-7-23(31)17-20/h8-9,19,22-26,31H,3-7,10-18H2,1-2H3/b20-8-,21-9+/t19-,23-,24?,25?,27+/m0/s1
• InChIKey: CVZDIHXFQRDCCE-LHJXHAOVSA-N
• XLogP: 6.60
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.64
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (CID 170046446) is (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-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-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is C[C@@H](CN1CCC(C(F)F)CC1)C1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C.

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

The InChIKey is CVZDIHXFQRDCCE-LHJXHAOVSA-N. The full InChI is InChI=1S/C27H43F2NO/c1-19(18-30-15-12-22(13-16-30)26(28)29)24-10-11-25-21(6-4-14-27(24,25)2)9-8-20-5-3-7-23(31)17-20/h8-9,19,22-26,31H,3-7,10-18H2,1-2H3/b20-8-,21-9+/t19-,23-,24?,25?,27+/m0/s1.

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

(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 435.64 g/mol, XLogP of 6.60, 5 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-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 170046446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).