4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide

C29H27FN4O2 — CID 46591840

IUPAC4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide
SMILESCc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H27FN4O2/c1-20-7-13-25(14-8-20)34-19-26(27(32-34)21-5-3-2-4-6-21)29(36)33-17-15-24(16-18-33)31-28(35)22-9-11-23(30)12-10-22/h2-14,19,24H,15-18H2,1H3,(H,31,35)
InChIKeyOICIVPAJIXYSHJ-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.02
Rot. Bonds5

About 4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide

4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide (PubChem CID 46591840) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide
PubChem CID46591840
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide
SMILESCc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H27FN4O2/c1-20-7-13-25(14-8-20)34-19-26(27(32-34)21-5-3-2-4-6-21)29(36)33-17-15-24(16-18-33)31-28(35)22-9-11-23(30)12-10-22/h2-14,19,24H,15-18H2,1H3,(H,31,35)
InChIKeyOICIVPAJIXYSHJ-UHFFFAOYSA-N
XLogP5.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-acetylpiperidin-4-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 26419045
1-(4-methylphenyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]-3-phenylpyrazole-4-carboxamide
CID 32541952
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
[4-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55850978
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
N-[[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]methyl]acetamide
CID 55781057
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119517892
N-[3-(cyclopropylcarbamoyl)phenyl]-1-(4-methylphenyl)-3-phenylpyrazole-4-carboxamide
CID 46698646
N-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-4-fluorobenzamide
CID 32508392
cyclopropyl-[4-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 17430545
N-[1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]benzamide
CID 18268324
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 46540299

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide (CID 46591840) is 4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide is Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide?
The InChIKey is OICIVPAJIXYSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-20-7-13-25(14-8-20)34-19-26(27(32-34)21-5-3-2-4-6-21)29(36)33-17-15-24(16-18-33)31-28(35)22-9-11-23(30)12-10-22/h2-14,19,24H,15-18H2,1H3,(H,31,35).
What are the key properties of 4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide?
4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide has a molecular weight of 482.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 46591840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).