(2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide

C25H24F3N3O4S — CID 118413630

IUPAC(2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cccnc1
InChIInChI=1S/C25H24F3N3O4S/c26-25(27,28)20-10-8-18(9-11-20)17-35-21-5-1-4-19(14-21)15-30-24(32)23-7-3-13-31(23)36(33,34)22-6-2-12-29-16-22/h1-2,4-6,8-12,14,16,23H,3,7,13,15,17H2,(H,30,32)/t23-/m0/s1
InChIKeyOQPYOQVZOJGKSV-QHCPKHFHSA-N
MW519.55 g/mol
LogP4.15
Rot. Bonds8

About (2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118413630) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is (2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118413630
Molecular FormulaC25H24F3N3O4S
Molecular Weight519.55 g/mol
Exact Mass519.14
IUPAC Name(2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cccnc1
InChIInChI=1S/C25H24F3N3O4S/c26-25(27,28)20-10-8-18(9-11-20)17-35-21-5-1-4-19(14-21)15-30-24(32)23-7-3-13-31(23)36(33,34)22-6-2-12-29-16-22/h1-2,4-6,8-12,14,16,23H,3,7,13,15,17H2,(H,30,32)/t23-/m0/s1
InChIKeyOQPYOQVZOJGKSV-QHCPKHFHSA-N
XLogP4.15
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 46476011
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686030
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247860
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122685777
(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118413615
1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158440464
1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941063
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686967
(2S,4R)-1-(furan-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413787
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(2-phenylethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413634
1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 159446928

Frequently Asked Questions

What is the IUPAC name of (2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 118413630) is (2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cccnc1.
What is the InChIKey of (2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OQPYOQVZOJGKSV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F3N3O4S/c26-25(27,28)20-10-8-18(9-11-20)17-35-21-5-1-4-19(14-21)15-30-24(32)23-7-3-13-31(23)36(33,34)22-6-2-12-29-16-22/h1-2,4-6,8-12,14,16,23H,3,7,13,15,17H2,(H,30,32)/t23-/m0/s1.
What are the key properties of (2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118413630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).