N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide

C25H39FN2O — CID 25130210

IUPACN-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)CCN1CCC(CNC(=O)C2(c3ccc(F)cc3)CCCCC2)CC1
InChIInChI=1S/C25H39FN2O/c1-24(2,3)15-18-28-16-11-20(12-17-28)19-27-23(29)25(13-5-4-6-14-25)21-7-9-22(26)10-8-21/h7-10,20H,4-6,11-19H2,1-3H3,(H,27,29)
InChIKeyMAMUSVZGQPEVAS-UHFFFAOYSA-N
MW402.60 g/mol
LogP5.29
Rot. Bonds6

About N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide

N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 25130210) has the molecular formula C25H39FN2O and a molecular weight of 402.60 g/mol. Its IUPAC name is N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
PubChem CID25130210
Molecular FormulaC25H39FN2O
Molecular Weight402.60 g/mol
Exact Mass402.30
IUPAC NameN-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)CCN1CCC(CNC(=O)C2(c3ccc(F)cc3)CCCCC2)CC1
InChIInChI=1S/C25H39FN2O/c1-24(2,3)15-18-28-16-11-20(12-17-28)19-27-23(29)25(13-5-4-6-14-25)21-7-9-22(26)10-8-21/h7-10,20H,4-6,11-19H2,1-3H3,(H,27,29)
InChIKeyMAMUSVZGQPEVAS-UHFFFAOYSA-N
XLogP5.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide (CID 25130210) is N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide is CC(C)(C)CCN1CCC(CNC(=O)C2(c3ccc(F)cc3)CCCCC2)CC1.
What is the InChIKey of N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
The InChIKey is MAMUSVZGQPEVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN2O/c1-24(2,3)15-18-28-16-11-20(12-17-28)19-27-23(29)25(13-5-4-6-14-25)21-7-9-22(26)10-8-21/h7-10,20H,4-6,11-19H2,1-3H3,(H,27,29).
What are the key properties of N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 402.60 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 25130210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).