[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone

C18H16Cl2F3N3OS — CID 143610582

IUPAC[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1ncc(Cl)cc1NSc1ccc(Cl)c(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C18H16Cl2F3N3OS/c19-11-8-15(16(24-10-11)17(27)26-6-2-1-3-7-26)25-28-12-4-5-14(20)13(9-12)18(21,22)23/h4-5,8-10,25H,1-3,6-7H2
InChIKeyZVDFSTRMSNXUIH-UHFFFAOYSA-N
MW450.31 g/mol
LogP6.15
Rot. Bonds4

About [5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone

[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 143610582) has the molecular formula C18H16Cl2F3N3OS and a molecular weight of 450.31 g/mol. Its IUPAC name is [5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone
PubChem CID143610582
Molecular FormulaC18H16Cl2F3N3OS
Molecular Weight450.31 g/mol
Exact Mass449.03
IUPAC Name[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1ncc(Cl)cc1NSc1ccc(Cl)c(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C18H16Cl2F3N3OS/c19-11-8-15(16(24-10-11)17(27)26-6-2-1-3-7-26)25-28-12-4-5-14(20)13(9-12)18(21,22)23/h4-5,8-10,25H,1-3,6-7H2
InChIKeyZVDFSTRMSNXUIH-UHFFFAOYSA-N
XLogP6.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.31
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone
CID 143745115
(3-amino-5-chloro-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 130268254
4-chloro-N-[5-chloro-2-(pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11591022
[5-[4-chloro-2-(trifluoromethyl)anilino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273671
8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one
CID 143610429
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone
CID 113080057
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958892
N-(2,5-dichlorophenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102983
4-chloro-N-[5-chloro-2-[2-(methylamino)benzoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 143262645
4-chloro-N-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55519244
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane
CID 167495887

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone (CID 143610582) is [5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone is O=C(c1ncc(Cl)cc1NSc1ccc(Cl)c(C(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of [5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is ZVDFSTRMSNXUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3OS/c19-11-8-15(16(24-10-11)17(27)26-6-2-1-3-7-26)25-28-12-4-5-14(20)13(9-12)18(21,22)23/h4-5,8-10,25H,1-3,6-7H2.
What are the key properties of [5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone?
[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 450.31 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 143610582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).