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

C23H22F4N4O4S — CID 123994212

IUPAC1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H22F4N4O4S/c1-35-22-15(14-30(29-22)18-9-7-16(8-10-18)23(25,26)27)13-28-21(32)20-6-3-11-31(20)36(33,34)19-5-2-4-17(24)12-19/h2,4-5,7-10,12,14,20H,3,6,11,13H2,1H3,(H,28,32)
InChIKeyBVCIARSBOGAXCT-UHFFFAOYSA-N
MW526.51 g/mol
LogP3.51
Rot. Bonds7

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

1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123994212) has the molecular formula C23H22F4N4O4S and a molecular weight of 526.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID123994212
Molecular FormulaC23H22F4N4O4S
Molecular Weight526.51 g/mol
Exact Mass526.13
IUPAC Name1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H22F4N4O4S/c1-35-22-15(14-30(29-22)18-9-7-16(8-10-18)23(25,26)27)13-28-21(32)20-6-3-11-31(20)36(33,34)19-5-2-4-17(24)12-19/h2,4-5,7-10,12,14,20H,3,6,11,13H2,1H3,(H,28,32)
InChIKeyBVCIARSBOGAXCT-UHFFFAOYSA-N
XLogP3.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 123994212) is 1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CCCN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BVCIARSBOGAXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O4S/c1-35-22-15(14-30(29-22)18-9-7-16(8-10-18)23(25,26)27)13-28-21(32)20-6-3-11-31(20)36(33,34)19-5-2-4-17(24)12-19/h2,4-5,7-10,12,14,20H,3,6,11,13H2,1H3,(H,28,32).
What are the key properties of 1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 526.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123994212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).