2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine

C28H47F4N — CID 90436967

IUPAC2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine
SMILESCCC1CCC(C2CCC(CCC3CCC(C4CCC(C)CN4)C(F)C3F)CC2)C(F)[C@H]1F
InChIInChI=1S/C28H47F4N/c1-3-19-11-13-22(27(31)25(19)29)20-8-5-18(6-9-20)7-10-21-12-14-23(28(32)26(21)30)24-15-4-17(2)16-33-24/h17-28,33H,3-16H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26?,27?,28?/m0/s1
InChIKeyRVOHYIDLYKWDMG-UEGPITIPSA-N
MW473.68 g/mol
LogP7.78
Rot. Bonds6

About 2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine

2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine (PubChem CID 90436967) has the molecular formula C28H47F4N and a molecular weight of 473.68 g/mol. Its IUPAC name is 2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine.

Molecular Properties

Compound Name2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine
PubChem CID90436967
Molecular FormulaC28H47F4N
Molecular Weight473.68 g/mol
Exact Mass473.36
IUPAC Name2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine
SMILESCCC1CCC(C2CCC(CCC3CCC(C4CCC(C)CN4)C(F)C3F)CC2)C(F)[C@H]1F
InChIInChI=1S/C28H47F4N/c1-3-19-11-13-22(27(31)25(19)29)20-8-5-18(6-9-20)7-10-21-12-14-23(28(32)26(21)30)24-15-4-17(2)16-33-24/h17-28,33H,3-16H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26?,27?,28?/m0/s1
InChIKeyRVOHYIDLYKWDMG-UEGPITIPSA-N
XLogP7.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

CID 4746
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CID 6604329
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CID 86293528
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CID 38988177
CID 38988177
CID 137634931
CID 137634931
CID 137640227
CID 137640227
CID 117698250
CID 117698250
CID 117711865
CID 117711865
CID 67890023
CID 67890023
CID 67963041
CID 67963041
CID 68029988
CID 68029988

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine?
The IUPAC name of 2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine (CID 90436967) is 2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine.
What is the SMILES notation for 2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine?
The canonical SMILES for 2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine is CCC1CCC(C2CCC(CCC3CCC(C4CCC(C)CN4)C(F)C3F)CC2)C(F)[C@H]1F.
What is the InChIKey of 2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine?
The InChIKey is RVOHYIDLYKWDMG-UEGPITIPSA-N. The full InChI is InChI=1S/C28H47F4N/c1-3-19-11-13-22(27(31)25(19)29)20-8-5-18(6-9-20)7-10-21-12-14-23(28(32)26(21)30)24-15-4-17(2)16-33-24/h17-28,33H,3-16H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26?,27?,28?/m0/s1.
What are the key properties of 2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine?
2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine has a molecular weight of 473.68 g/mol, XLogP of 7.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(3S)-4-ethyl-2,3-difluorocyclohexyl]cyclohexyl]ethyl]-2,3-difluorocyclohexyl]-5-methylpiperidine is sourced from PubChem (CID 90436967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).