1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

C26H31FN4O — CID 24816657

IUPAC1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
SMILESCCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C
InChIInChI=1S/C26H31FN4O/c1-4-31-19(3)25(18(2)29-31)17-30-13-11-20(12-14-30)26(32)28-24-10-6-8-22(16-24)21-7-5-9-23(27)15-21/h5-10,15-16,20H,4,11-14,17H2,1-3H3,(H,28,32)
InChIKeyPGLXAQKNYUPMPT-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.18
Rot. Bonds6

About 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide (PubChem CID 24816657) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
PubChem CID24816657
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
SMILESCCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C
InChIInChI=1S/C26H31FN4O/c1-4-31-19(3)25(18(2)29-31)17-30-13-11-20(12-14-30)26(32)28-24-10-6-8-22(16-24)21-7-5-9-23(27)15-21/h5-10,15-16,20H,4,11-14,17H2,1-3H3,(H,28,32)
InChIKeyPGLXAQKNYUPMPT-UHFFFAOYSA-N
XLogP5.18
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide (CID 24816657) is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide is CCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C.
What is the InChIKey of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide?
The InChIKey is PGLXAQKNYUPMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-4-31-19(3)25(18(2)29-31)17-30-13-11-20(12-14-30)26(32)28-24-10-6-8-22(16-24)21-7-5-9-23(27)15-21/h5-10,15-16,20H,4,11-14,17H2,1-3H3,(H,28,32).
What are the key properties of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide?
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 24816657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).