1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol

C40H68F3NO — CID 123378130

IUPAC1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
SMILESC=C(CC1CCCCC1)C(C1CC1)C(C)C1CC(C(O)C(C)C2CCC(CN3CCCC(C)CC3)C(C(F)(F)F)C2)CCC1C
InChIInChI=1S/C40H68F3NO/c1-26-10-9-20-44(21-19-26)25-35-18-17-33(24-37(35)40(41,42)43)29(4)39(45)34-14-13-27(2)36(23-34)30(5)38(32-15-16-32)28(3)22-31-11-7-6-8-12-31/h26-27,29-39,45H,3,6-25H2,1-2,4-5H3
InChIKeyDXDULZYKWKKUES-UHFFFAOYSA-N
MW635.98 g/mol
LogP10.94
Rot. Bonds11

About 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol

1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol (PubChem CID 123378130) has the molecular formula C40H68F3NO and a molecular weight of 635.98 g/mol. Its IUPAC name is 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
PubChem CID123378130
Molecular FormulaC40H68F3NO
Molecular Weight635.98 g/mol
Exact Mass635.53
IUPAC Name1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
SMILESC=C(CC1CCCCC1)C(C1CC1)C(C)C1CC(C(O)C(C)C2CCC(CN3CCCC(C)CC3)C(C(F)(F)F)C2)CCC1C
InChIInChI=1S/C40H68F3NO/c1-26-10-9-20-44(21-19-26)25-35-18-17-33(24-37(35)40(41,42)43)29(4)39(45)34-14-13-27(2)36(23-34)30(5)38(32-15-16-32)28(3)22-31-11-7-6-8-12-31/h26-27,29-39,45H,3,6-25H2,1-2,4-5H3
InChIKeyDXDULZYKWKKUES-UHFFFAOYSA-N
XLogP10.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.98
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol with MolForge

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Related Compounds

1-(3,4-Dimethylcyclohexyl)-2-[4-[2-(4-piperidin-1-ylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123368020
1-[4-methyl-3-(3-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-4-yl)cyclohexyl]-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123987722

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
The IUPAC name of 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol (CID 123378130) is 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol.
What is the SMILES notation for 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
The canonical SMILES for 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol is C=C(CC1CCCCC1)C(C1CC1)C(C)C1CC(C(O)C(C)C2CCC(CN3CCCC(C)CC3)C(C(F)(F)F)C2)CCC1C.
What is the InChIKey of 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
The InChIKey is DXDULZYKWKKUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68F3NO/c1-26-10-9-20-44(21-19-26)25-35-18-17-33(24-37(35)40(41,42)43)29(4)39(45)34-14-13-27(2)36(23-34)30(5)38(32-15-16-32)28(3)22-31-11-7-6-8-12-31/h26-27,29-39,45H,3,6-25H2,1-2,4-5H3.
What are the key properties of 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol has a molecular weight of 635.98 g/mol, XLogP of 10.94, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclohexylmethyl)-3-cyclopropylpent-4-en-2-yl]-4-methylcyclohexyl]-2-[4-[(4-methylazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol is sourced from PubChem (CID 123378130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).