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

C20H20F5N3O3S — CID 70983169

IUPAC(2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(CCC(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20F5N3O3S/c21-16-4-3-15(11-17(16)22)32(30,31)28-9-1-2-18(28)19(29)27-12-13-6-8-26-14(10-13)5-7-20(23,24)25/h3-4,6,8,10-11,18H,1-2,5,7,9,12H2,(H,27,29)/t18-/m0/s1
InChIKeyZDCAAHPPBZRZEQ-SFHVURJKSA-N
MW477.46 g/mol
LogP3.32
Rot. Bonds7

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

(2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 70983169) has the molecular formula C20H20F5N3O3S and a molecular weight of 477.46 g/mol. Its IUPAC name is (2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID70983169
Molecular FormulaC20H20F5N3O3S
Molecular Weight477.46 g/mol
Exact Mass477.11
IUPAC Name(2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(CCC(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20F5N3O3S/c21-16-4-3-15(11-17(16)22)32(30,31)28-9-1-2-18(28)19(29)27-12-13-6-8-26-14(10-13)5-7-20(23,24)25/h3-4,6,8,10-11,18H,1-2,5,7,9,12H2,(H,27,29)/t18-/m0/s1
InChIKeyZDCAAHPPBZRZEQ-SFHVURJKSA-N
XLogP3.32
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-N-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 70941114
(2S)-N-benzyl-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286174
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755
1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 77193797
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 50762391
(2S)-1-(4-chlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 40634690
N-[(3-cyclopropylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941491
1-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
CID 49399124
1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122695975
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(2-phenylethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413634
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 70983169) is (2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(CCC(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZDCAAHPPBZRZEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20F5N3O3S/c21-16-4-3-15(11-17(16)22)32(30,31)28-9-1-2-18(28)19(29)27-12-13-6-8-26-14(10-13)5-7-20(23,24)25/h3-4,6,8,10-11,18H,1-2,5,7,9,12H2,(H,27,29)/t18-/m0/s1.
What are the key properties of (2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 477.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-difluorophenyl)sulfonyl-N-[[2-(3,3,3-trifluoropropyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70983169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).