(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide

C14H13ClF3N3OS — CID 40665594

IUPAC(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nccn1C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N3OS/c1-8(23-13-19-5-6-21(13)2)12(22)20-11-4-3-9(15)7-10(11)14(16,17)18/h3-8H,1-2H3,(H,20,22)/t8-/m1/s1
InChIKeyPYZWZWKREAJMQY-MRVPVSSYSA-N
MW363.79 g/mol
LogP4.21
Rot. Bonds4

About (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide

(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide (PubChem CID 40665594) has the molecular formula C14H13ClF3N3OS and a molecular weight of 363.79 g/mol. Its IUPAC name is (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
PubChem CID40665594
Molecular FormulaC14H13ClF3N3OS
Molecular Weight363.79 g/mol
Exact Mass363.04
IUPAC Name(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nccn1C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N3OS/c1-8(23-13-19-5-6-21(13)2)12(22)20-11-4-3-9(15)7-10(11)14(16,17)18/h3-8H,1-2H3,(H,20,22)/t8-/m1/s1
InChIKeyPYZWZWKREAJMQY-MRVPVSSYSA-N
XLogP4.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24573504
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
(2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665575
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 24520409
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 46811455
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600704
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 55421914
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46660249
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24500350
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500296
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624543
(2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 30604436

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide (CID 40665594) is (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide is C[C@@H](Sc1nccn1C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is PYZWZWKREAJMQY-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13ClF3N3OS/c1-8(23-13-19-5-6-21(13)2)12(22)20-11-4-3-9(15)7-10(11)14(16,17)18/h3-8H,1-2H3,(H,20,22)/t8-/m1/s1.
What are the key properties of (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 363.79 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 40665594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).