(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane

C33H57F3 — CID 90437445

IUPAC(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCCC1CCC(CCC2CCC(C3CCC(C4CCC(CCC)CC4)[C@@H](F)C3F)CC2)CC1F
InChIInChI=1S/C33H57F3/c1-3-5-7-28-19-14-25(22-31(28)34)9-8-24-12-17-27(18-13-24)30-21-20-29(32(35)33(30)36)26-15-10-23(6-4-2)11-16-26/h23-33H,3-22H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32-,33?/m1/s1
InChIKeyVPBMBROEUKDGLK-KECDXDPJSA-N
MW510.81 g/mol
LogP10.83
Rot. Bonds10

About (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane

(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 90437445) has the molecular formula C33H57F3 and a molecular weight of 510.81 g/mol. Its IUPAC name is (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
PubChem CID90437445
Molecular FormulaC33H57F3
Molecular Weight510.81 g/mol
Exact Mass510.44
IUPAC Name(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCCC1CCC(CCC2CCC(C3CCC(C4CCC(CCC)CC4)[C@@H](F)C3F)CC2)CC1F
InChIInChI=1S/C33H57F3/c1-3-5-7-28-19-14-25(22-31(28)34)9-8-24-12-17-27(18-13-24)30-21-20-29(32(35)33(30)36)26-15-10-23(6-4-2)11-16-26/h23-33H,3-22H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32-,33?/m1/s1
InChIKeyVPBMBROEUKDGLK-KECDXDPJSA-N
XLogP10.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437373
cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 90437111
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437368
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane
CID 89258973
1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437196
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane
CID 90437548
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
CID 140565841
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
(4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane
CID 90437153

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane (CID 90437445) is (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane is CCCCC1CCC(CCC2CCC(C3CCC(C4CCC(CCC)CC4)[C@@H](F)C3F)CC2)CC1F.
What is the InChIKey of (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is VPBMBROEUKDGLK-KECDXDPJSA-N. The full InChI is InChI=1S/C33H57F3/c1-3-5-7-28-19-14-25(22-31(28)34)9-8-24-12-17-27(18-13-24)30-21-20-29(32(35)33(30)36)26-15-10-23(6-4-2)11-16-26/h23-33H,3-22H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32-,33?/m1/s1.
What are the key properties of (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 510.81 g/mol, XLogP of 10.83, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 90437445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).