1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide

C20H21F3N4O2S — CID 56554703

IUPAC1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1C(=O)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C20H21F3N4O2S/c21-20(22,23)13-25-18(28)16-7-4-10-27(16)19(29)26-15-6-3-5-14(11-15)12-30-17-8-1-2-9-24-17/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,25,28)(H,26,29)
InChIKeyYQNSGSIGLITKBZ-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.05
Rot. Bonds6

About 1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide

1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 56554703) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID56554703
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1C(=O)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C20H21F3N4O2S/c21-20(22,23)13-25-18(28)16-7-4-10-27(16)19(29)26-15-6-3-5-14(11-15)12-30-17-8-1-2-9-24-17/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,25,28)(H,26,29)
InChIKeyYQNSGSIGLITKBZ-UHFFFAOYSA-N
XLogP4.05
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 56554792
(2R)-1-N-[[3-[[(2R)-oxolane-2-carbonyl]amino]phenyl]methyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 52513638
(3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078667
1-(3-pyridin-2-ylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134798830
1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555074
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481
(2S)-1-N-(3-fluorophenyl)-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1443127
1-N-[4-(2-methoxyphenoxy)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555228
(2R)-1-N-(3-methoxyphenyl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 1433427
(2S)-1-N-phenyl-2-N-(pyridin-3-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 95347813
2-chloro-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47002665
(2R)-2-N-cyclopentyl-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1443076

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide (CID 56554703) is 1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide is O=C(NCC(F)(F)F)C1CCCN1C(=O)Nc1cccc(CSc2ccccn2)c1.
What is the InChIKey of 1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is YQNSGSIGLITKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c21-20(22,23)13-25-18(28)16-7-4-10-27(16)19(29)26-15-6-3-5-14(11-15)12-30-17-8-1-2-9-24-17/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,25,28)(H,26,29).
What are the key properties of 1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide?
1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 438.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 56554703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).