1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C19H18F5N3O4S — CID 70941114

IUPAC1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(OCC(F)(F)F)ccn1)C1CCCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H18F5N3O4S/c20-15-4-3-14(9-16(15)21)32(29,30)27-7-1-2-17(27)18(28)26-10-12-8-13(5-6-25-12)31-11-19(22,23)24/h3-6,8-9,17H,1-2,7,10-11H2,(H,26,28)
InChIKeyKRZUVKDQDWBBTO-UHFFFAOYSA-N
MW479.43 g/mol
LogP2.77
Rot. Bonds7

About 1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 70941114) has the molecular formula C19H18F5N3O4S and a molecular weight of 479.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID70941114
Molecular FormulaC19H18F5N3O4S
Molecular Weight479.43 g/mol
Exact Mass479.09
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(OCC(F)(F)F)ccn1)C1CCCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H18F5N3O4S/c20-15-4-3-14(9-16(15)21)32(29,30)27-7-1-2-17(27)18(28)26-10-12-8-13(5-6-25-12)31-11-19(22,23)24/h3-6,8-9,17H,1-2,7,10-11H2,(H,26,28)
InChIKeyKRZUVKDQDWBBTO-UHFFFAOYSA-N
XLogP2.77
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 70983169
1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 77193797
(2R)-N-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 52510875
(2S)-N-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 52510874
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826755
1-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
CID 49399124
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755
N-[(3-ethoxy-5-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941519
1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60583832
(2S)-N-benzyl-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286174
1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 123710348

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 70941114) is 1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(OCC(F)(F)F)ccn1)C1CCCN1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KRZUVKDQDWBBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O4S/c20-15-4-3-14(9-16(15)21)32(29,30)27-7-1-2-17(27)18(28)26-10-12-8-13(5-6-25-12)31-11-19(22,23)24/h3-6,8-9,17H,1-2,7,10-11H2,(H,26,28).
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 479.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70941114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).