1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C24H21F4N3O4S — CID 77193797

IUPAC1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N3O4S/c25-18-5-9-21(10-6-18)36(33,34)31-13-1-2-22(31)23(32)30-15-19-14-17(11-12-29-19)16-3-7-20(8-4-16)35-24(26,27)28/h3-12,14,22H,1-2,13,15H2,(H,30,32)
InChIKeyZOQZPYKXNZFGAO-UHFFFAOYSA-N
MW523.51 g/mol
LogP4.26
Rot. Bonds7

About 1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 77193797) has the molecular formula C24H21F4N3O4S and a molecular weight of 523.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID77193797
Molecular FormulaC24H21F4N3O4S
Molecular Weight523.51 g/mol
Exact Mass523.12
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N3O4S/c25-18-5-9-21(10-6-18)36(33,34)31-13-1-2-22(31)23(32)30-15-19-14-17(11-12-29-19)16-3-7-20(8-4-16)35-24(26,27)28/h3-12,14,22H,1-2,13,15H2,(H,30,32)
InChIKeyZOQZPYKXNZFGAO-UHFFFAOYSA-N
XLogP4.26
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 77193797) is 1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZOQZPYKXNZFGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O4S/c25-18-5-9-21(10-6-18)36(33,34)31-13-1-2-22(31)23(32)30-15-19-14-17(11-12-29-19)16-3-7-20(8-4-16)35-24(26,27)28/h3-12,14,22H,1-2,13,15H2,(H,30,32).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 77193797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).