1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one

C22H18ClF2NOS — CID 71146185

IUPAC1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1cc(C)c(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)cn1
InChIInChI=1S/C22H18ClF2NOS/c1-3-21(27)20-10-13(2)18(12-26-20)22(17-11-15(24)6-9-19(17)25)28-16-7-4-14(23)5-8-16/h4-12,22H,3H2,1-2H3
InChIKeyMHPLHVGIIMKWEE-UHFFFAOYSA-N
MW417.91 g/mol
LogP6.80
Rot. Bonds6

About 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one

1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one (PubChem CID 71146185) has the molecular formula C22H18ClF2NOS and a molecular weight of 417.91 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one
PubChem CID71146185
Molecular FormulaC22H18ClF2NOS
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Name1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1cc(C)c(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)cn1
InChIInChI=1S/C22H18ClF2NOS/c1-3-21(27)20-10-13(2)18(12-26-20)22(17-11-15(24)6-9-19(17)25)28-16-7-4-14(23)5-8-16/h4-12,22H,3H2,1-2H3
InChIKeyMHPLHVGIIMKWEE-UHFFFAOYSA-N
XLogP6.80
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.91
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one with MolForge

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Related Compounds

5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide
CID 143307911
(Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine
CID 143307917
2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid
CID 69204669
N-[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanesulfonamide
CID 23114712
2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol
CID 89311366
3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol
CID 23114783
2-chloro-4-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]pyridine
CID 150986572
1-[5-(2-fluorophenyl)sulfanyl-2-pyridinyl]propan-1-one
CID 112583940
1-(5-chloro-2-pyridinyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347317
(1R)-1-[2-(4-chlorophenyl)sulfanyl-5-fluorophenyl]ethanol
CID 78952064
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one (CID 71146185) is 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one is CCC(=O)c1cc(C)c(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)cn1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one?
The InChIKey is MHPLHVGIIMKWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2NOS/c1-3-21(27)20-10-13(2)18(12-26-20)22(17-11-15(24)6-9-19(17)25)28-16-7-4-14(23)5-8-16/h4-12,22H,3H2,1-2H3.
What are the key properties of 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one?
1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one has a molecular weight of 417.91 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one is sourced from PubChem (CID 71146185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).