3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C19H18Cl2F3N3O2S — CID 174991613

IUPAC3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCSC[C@H](C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H18Cl2F3N3O2S/c1-9-4-12(20)6-13(17(28)26-10(2)8-30-3)15(9)27-18(29)16-14(21)5-11(7-25-16)19(22,23)24/h4-7,10H,8H2,1-3H3,(H,26,28)(H,27,29)/t10-/m0/s1
InChIKeyWVMUGYCZWPLSDN-JTQLQIEISA-N
MW480.34 g/mol
LogP5.45
Rot. Bonds6

About 3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 174991613) has the molecular formula C19H18Cl2F3N3O2S and a molecular weight of 480.34 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID174991613
Molecular FormulaC19H18Cl2F3N3O2S
Molecular Weight480.34 g/mol
Exact Mass479.04
IUPAC Name3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCSC[C@H](C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H18Cl2F3N3O2S/c1-9-4-12(20)6-13(17(28)26-10(2)8-30-3)15(9)27-18(29)16-14(21)5-11(7-25-16)19(22,23)24/h4-7,10H,8H2,1-3H3,(H,26,28)(H,27,29)/t10-/m0/s1
InChIKeyWVMUGYCZWPLSDN-JTQLQIEISA-N
XLogP5.45
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.34
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174993762
N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174991573
3-chloro-N-[3-chloro-2-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 2779745
N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507199
3-chloro-N-[2-methyl-1-(1,2,4-oxadiazol-3-yl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 167759690
3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 165389592
N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 175235017
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439
3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 175305769
N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361770
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361768
N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59743161

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 174991613) is 3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is CSC[C@H](C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WVMUGYCZWPLSDN-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O2S/c1-9-4-12(20)6-13(17(28)26-10(2)8-30-3)15(9)27-18(29)16-14(21)5-11(7-25-16)19(22,23)24/h4-7,10H,8H2,1-3H3,(H,26,28)(H,27,29)/t10-/m0/s1.
What are the key properties of 3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 480.34 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 174991613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).