4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide

C22H22F4N4O3S — CID 55502678

IUPAC4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide
SMILESCc1cc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H22F4N4O3S/c1-15-13-20(30(28-15)18-6-3-5-16(14-18)22(24,25)26)27-21(31)7-4-12-29(2)34(32,33)19-10-8-17(23)9-11-19/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,27,31)
InChIKeyGQQPMZDDVRAJIV-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.38
Rot. Bonds8

About 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide

4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide (PubChem CID 55502678) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide
PubChem CID55502678
Molecular FormulaC22H22F4N4O3S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC Name4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide
SMILESCc1cc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H22F4N4O3S/c1-15-13-20(30(28-15)18-6-3-5-16(14-18)22(24,25)26)27-21(31)7-4-12-29(2)34(32,33)19-10-8-17(23)9-11-19/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,27,31)
InChIKeyGQQPMZDDVRAJIV-UHFFFAOYSA-N
XLogP4.38
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide?
The IUPAC name of 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide (CID 55502678) is 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide is Cc1cc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide?
The InChIKey is GQQPMZDDVRAJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-15-13-20(30(28-15)18-6-3-5-16(14-18)22(24,25)26)27-21(31)7-4-12-29(2)34(32,33)19-10-8-17(23)9-11-19/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,27,31).
What are the key properties of 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide?
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide has a molecular weight of 498.50 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide is sourced from PubChem (CID 55502678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).