2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide

C24H23F4N3O4S — CID 134203417

IUPAC2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CCC1(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N3O4S/c1-23(36(33,34)19-9-5-17(25)6-10-19)12-11-20(23)21(32)29-13-15-14-31(30-22(15)35-2)18-7-3-16(4-8-18)24(26,27)28/h3-10,14,20H,11-13H2,1-2H3,(H,29,32)
InChIKeyVBECZLUYZDGVPW-UHFFFAOYSA-N
MW525.52 g/mol
LogP4.30
Rot. Bonds7

About 2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide

2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide (PubChem CID 134203417) has the molecular formula C24H23F4N3O4S and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide
PubChem CID134203417
Molecular FormulaC24H23F4N3O4S
Molecular Weight525.52 g/mol
Exact Mass525.13
IUPAC Name2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CCC1(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N3O4S/c1-23(36(33,34)19-9-5-17(25)6-10-19)12-11-20(23)21(32)29-13-15-14-31(30-22(15)35-2)18-7-3-16(4-8-18)24(26,27)28/h3-10,14,20H,11-13H2,1-2H3,(H,29,32)
InChIKeyVBECZLUYZDGVPW-UHFFFAOYSA-N
XLogP4.30
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide (CID 134203417) is 2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide is COc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CCC1(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide?
The InChIKey is VBECZLUYZDGVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O4S/c1-23(36(33,34)19-9-5-17(25)6-10-19)12-11-20(23)21(32)29-13-15-14-31(30-22(15)35-2)18-7-3-16(4-8-18)24(26,27)28/h3-10,14,20H,11-13H2,1-2H3,(H,29,32).
What are the key properties of 2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide?
2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 134203417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).