N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide

C21H17ClF3N3OS — CID 46305226

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(SCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(-c2ccccc2)n1
InChIInChI=1S/C21H17ClF3N3OS/c1-13-26-17(14-5-3-2-4-6-14)12-20(27-13)30-10-9-19(29)28-18-11-15(21(23,24)25)7-8-16(18)22/h2-8,11-12H,9-10H2,1H3,(H,28,29)
InChIKeyYCTPSQGDXFLJHD-UHFFFAOYSA-N
MW451.90 g/mol
LogP6.25
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide (PubChem CID 46305226) has the molecular formula C21H17ClF3N3OS and a molecular weight of 451.90 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
PubChem CID46305226
Molecular FormulaC21H17ClF3N3OS
Molecular Weight451.90 g/mol
Exact Mass451.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(SCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(-c2ccccc2)n1
InChIInChI=1S/C21H17ClF3N3OS/c1-13-26-17(14-5-3-2-4-6-14)12-20(27-13)30-10-9-19(29)28-18-11-15(21(23,24)25)7-8-16(18)22/h2-8,11-12H,9-10H2,1H3,(H,28,29)
InChIKeyYCTPSQGDXFLJHD-UHFFFAOYSA-N
XLogP6.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.90
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305207
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3122398
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 18205272
N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305222
2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 50813030
2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 43936682
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(N-ethylanilino)propanamide
CID 109036553
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 39774014
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3581742
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 27624413

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide (CID 46305226) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide is Cc1nc(SCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(-c2ccccc2)n1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is YCTPSQGDXFLJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3OS/c1-13-26-17(14-5-3-2-4-6-14)12-20(27-13)30-10-9-19(29)28-18-11-15(21(23,24)25)7-8-16(18)22/h2-8,11-12H,9-10H2,1H3,(H,28,29).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 451.90 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 46305226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).