2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine

C32H56F3N — CID 90437552

IUPAC2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine
SMILESCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(CCC)CN4)C(F)[C@H]3F)CC2)CC1F
InChIInChI=1S/C32H56F3N/c1-3-5-7-25-15-16-27(20-29(25)33)24-12-8-22(9-13-24)10-14-26-17-18-28(32(35)31(26)34)30-19-11-23(6-4-2)21-36-30/h22-32,36H,3-21H2,1-2H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?/m0/s1
InChIKeyXKZRCBJFGVNFJZ-MMJZYYIBSA-N
MW511.80 g/mol
LogP9.39
Rot. Bonds10

About 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine

2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine (PubChem CID 90437552) has the molecular formula C32H56F3N and a molecular weight of 511.80 g/mol. Its IUPAC name is 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine.

Molecular Properties

Compound Name2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine
PubChem CID90437552
Molecular FormulaC32H56F3N
Molecular Weight511.80 g/mol
Exact Mass511.44
IUPAC Name2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine
SMILESCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(CCC)CN4)C(F)[C@H]3F)CC2)CC1F
InChIInChI=1S/C32H56F3N/c1-3-5-7-25-15-16-27(20-29(25)33)24-12-8-22(9-13-24)10-14-26-17-18-28(32(35)31(26)34)30-19-11-23(6-4-2)21-36-30/h22-32,36H,3-21H2,1-2H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?/m0/s1
InChIKeyXKZRCBJFGVNFJZ-MMJZYYIBSA-N
XLogP9.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.80
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine with MolForge

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Related Compounds

Perhexiline
CID 4746
Perhexiline, (S)-
CID 6604329
2-[2-Cyclohexyl-2-(4,4-difluorocyclohexyl)ethyl]piperidine
CID 86280033
2-[2,2-Bis(4,4-difluorocyclohexyl)ethyl]piperidine
CID 86293528
Perhexiline, (R)-
CID 38988177
2-[2-Cyclohexyl-2-(3,3-difluorocyclohexyl)ethyl]piperidine
CID 137634931
2-[2-Cyclohexyl-2-(4,4-dimethylcyclohexyl)ethyl]piperidine
CID 137640227
2-[2-Cyclohexyl-2-(4-fluorocyclohexyl)ethyl]piperidine
CID 117698250
2-[2,2-Bis(4-fluorocyclohexyl)ethyl]piperidine
CID 117711865
2-(3,5-Difluoro-4-methylcyclohexyl)-5-methylpiperidine
CID 67963041
4-[2-(4-Fluorocyclohexyl)-5-(4-methylcyclohexyl)pyrrolidin-3-yl]-1-methylpiperidine
CID 68029988
2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine
CID 90436967

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine?
The IUPAC name of 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine (CID 90437552) is 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine.
What is the SMILES notation for 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine?
The canonical SMILES for 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine is CCCCC1CCC(C2CCC(CCC3CCC(C4CCC(CCC)CN4)C(F)[C@H]3F)CC2)CC1F.
What is the InChIKey of 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine?
The InChIKey is XKZRCBJFGVNFJZ-MMJZYYIBSA-N. The full InChI is InChI=1S/C32H56F3N/c1-3-5-7-25-15-16-27(20-29(25)33)24-12-8-22(9-13-24)10-14-26-17-18-28(32(35)31(26)34)30-19-11-23(6-4-2)21-36-30/h22-32,36H,3-21H2,1-2H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?/m0/s1.
What are the key properties of 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine?
2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine has a molecular weight of 511.80 g/mol, XLogP of 9.39, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[2-[4-(4-butyl-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-propylpiperidine is sourced from PubChem (CID 90437552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).