[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C19H17Cl2F3N2OS — CID 11989980

IUPAC[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H17Cl2F3N2OS/c20-14-4-2-5-15(21)17(14)28-11-13-3-1-6-16(25-13)18(27)26-9-7-12(8-10-26)19(22,23)24/h1-6,12H,7-11H2
InChIKeyGRWUKQSFHUKJMH-UHFFFAOYSA-N
MW449.33 g/mol
LogP6.10
Rot. Bonds4

About [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 11989980) has the molecular formula C19H17Cl2F3N2OS and a molecular weight of 449.33 g/mol. Its IUPAC name is [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID11989980
Molecular FormulaC19H17Cl2F3N2OS
Molecular Weight449.33 g/mol
Exact Mass448.04
IUPAC Name[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H17Cl2F3N2OS/c20-14-4-2-5-15(21)17(14)28-11-13-3-1-6-16(25-13)18(27)26-9-7-12(8-10-26)19(22,23)24/h1-6,12H,7-11H2
InChIKeyGRWUKQSFHUKJMH-UHFFFAOYSA-N
XLogP6.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 11989980) is [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is GRWUKQSFHUKJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2OS/c20-14-4-2-5-15(21)17(14)28-11-13-3-1-6-16(25-13)18(27)26-9-7-12(8-10-26)19(22,23)24/h1-6,12H,7-11H2.
What are the key properties of [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 449.33 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 11989980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).