3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol

C35H62FNO — CID 130243210

IUPAC3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol
SMILESCC(C)CC(C1CCCCC1)C1C=C(C2CC(F)CCC2CCCO)CC1NC(C)CC1CCC(C)CC1
InChIInChI=1S/C35H62FNO/c1-24(2)19-33(28-9-6-5-7-10-28)34-21-30(32-23-31(36)17-16-29(32)11-8-18-38)22-35(34)37-26(4)20-27-14-12-25(3)13-15-27/h21,24-29,31-35,37-38H,5-20,22-23H2,1-4H3
InChIKeyFSYUOAKMWIYETI-UHFFFAOYSA-N
MW531.89 g/mol
LogP9.27
Rot. Bonds12

About 3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol

3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol (PubChem CID 130243210) has the molecular formula C35H62FNO and a molecular weight of 531.89 g/mol. Its IUPAC name is 3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol
PubChem CID130243210
Molecular FormulaC35H62FNO
Molecular Weight531.89 g/mol
Exact Mass531.48
IUPAC Name3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol
SMILESCC(C)CC(C1CCCCC1)C1C=C(C2CC(F)CCC2CCCO)CC1NC(C)CC1CCC(C)CC1
InChIInChI=1S/C35H62FNO/c1-24(2)19-33(28-9-6-5-7-10-28)34-21-30(32-23-31(36)17-16-29(32)11-8-18-38)22-35(34)37-26(4)20-27-14-12-25(3)13-15-27/h21,24-29,31-35,37-38H,5-20,22-23H2,1-4H3
InChIKeyFSYUOAKMWIYETI-UHFFFAOYSA-N
XLogP9.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.89
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol?
The IUPAC name of 3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol (CID 130243210) is 3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol.
What is the SMILES notation for 3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol?
The canonical SMILES for 3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol is CC(C)CC(C1CCCCC1)C1C=C(C2CC(F)CCC2CCCO)CC1NC(C)CC1CCC(C)CC1.
What is the InChIKey of 3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol?
The InChIKey is FSYUOAKMWIYETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62FNO/c1-24(2)19-33(28-9-6-5-7-10-28)34-21-30(32-23-31(36)17-16-29(32)11-8-18-38)22-35(34)37-26(4)20-27-14-12-25(3)13-15-27/h21,24-29,31-35,37-38H,5-20,22-23H2,1-4H3.
What are the key properties of 3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol?
3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol has a molecular weight of 531.89 g/mol, XLogP of 9.27, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1-cyclohexyl-3-methylbutyl)-4-[1-(4-methylcyclohexyl)propan-2-ylamino]cyclopenten-1-yl]-4-fluorocyclohexyl]propan-1-ol is sourced from PubChem (CID 130243210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).