4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide

C23H25FN4O3S — CID 17497833

IUPAC4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H25FN4O3S/c1-26(16-18-15-25-28(17-18)20-8-4-2-5-9-20)23(29)19-10-11-21(24)22(14-19)32(30,31)27-12-6-3-7-13-27/h2,4-5,8-11,14-15,17H,3,6-7,12-13,16H2,1H3
InChIKeyTYPVEQZTPYLNRJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.46
Rot. Bonds6

About 4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide

4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 17497833) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID17497833
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H25FN4O3S/c1-26(16-18-15-25-28(17-18)20-8-4-2-5-9-20)23(29)19-10-11-21(24)22(14-19)32(30,31)27-12-6-3-7-13-27/h2,4-5,8-11,14-15,17H,3,6-7,12-13,16H2,1H3
InChIKeyTYPVEQZTPYLNRJ-UHFFFAOYSA-N
XLogP3.46
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24504608
3,4-difluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950370
N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 47044975
N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345
3-fluoro-4-methoxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8962106
4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26619396
N-benzyl-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 26912781
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
N-methyl-4-(methylsulfonylmethyl)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950882
N-benzyl-4-methoxy-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742269
4-(methoxymethyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950596
3-(methoxymethyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8961933

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide (CID 17497833) is 4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide is CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is TYPVEQZTPYLNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-26(16-18-15-25-28(17-18)20-8-4-2-5-9-20)23(29)19-10-11-21(24)22(14-19)32(30,31)27-12-6-3-7-13-27/h2,4-5,8-11,14-15,17H,3,6-7,12-13,16H2,1H3.
What are the key properties of 4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 456.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 17497833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).