(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide

C16H11ClF3N3OS — CID 2470642

IUPAC(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide
SMILESC[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H11ClF3N3OS/c1-9(14(24)23-13-5-3-2-4-10(13)7-21)25-15-12(17)6-11(8-22-15)16(18,19)20/h2-6,8-9H,1H3,(H,23,24)/t9-/m0/s1
InChIKeyVGYKJOOLHXSINW-VIFPVBQESA-N
MW385.80 g/mol
LogP4.74
Rot. Bonds4

About (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide

(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide (PubChem CID 2470642) has the molecular formula C16H11ClF3N3OS and a molecular weight of 385.80 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide
PubChem CID2470642
Molecular FormulaC16H11ClF3N3OS
Molecular Weight385.80 g/mol
Exact Mass385.03
IUPAC Name(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide
SMILESC[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H11ClF3N3OS/c1-9(14(24)23-13-5-3-2-4-10(13)7-21)25-15-12(17)6-11(8-22-15)16(18,19)20/h2-6,8-9H,1H3,(H,23,24)/t9-/m0/s1
InChIKeyVGYKJOOLHXSINW-VIFPVBQESA-N
XLogP4.74
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 4856563
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 4968095
(2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2100142
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9273307
(2S)-N-(2-cyanophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889368
(2S)-2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 8940644
N-(2-cyanophenyl)-2-methylsulfanylpropanamide
CID 47263046
N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 17434437
2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 62803899
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 9381473
N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 55368281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide (CID 2470642) is (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide is C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)Nc1ccccc1C#N.
What is the InChIKey of (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide?
The InChIKey is VGYKJOOLHXSINW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H11ClF3N3OS/c1-9(14(24)23-13-5-3-2-4-10(13)7-21)25-15-12(17)6-11(8-22-15)16(18,19)20/h2-6,8-9H,1H3,(H,23,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide?
(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide has a molecular weight of 385.80 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 2470642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).