2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C17H15Cl2F3N4OS — CID 24601931

IUPAC2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1ncccc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H15Cl2F3N4OS/c18-12-2-1-3-23-16(12)28-10-14(27)25-4-6-26(7-5-25)15-13(19)8-11(9-24-15)17(20,21)22/h1-3,8-9H,4-7,10H2
InChIKeyGOTXTPRWZIJAQR-UHFFFAOYSA-N
MW451.30 g/mol
LogP4.24
Rot. Bonds4

About 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 24601931) has the molecular formula C17H15Cl2F3N4OS and a molecular weight of 451.30 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID24601931
Molecular FormulaC17H15Cl2F3N4OS
Molecular Weight451.30 g/mol
Exact Mass450.03
IUPAC Name2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1ncccc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H15Cl2F3N4OS/c18-12-2-1-3-23-16(12)28-10-14(27)25-4-6-26(7-5-25)15-13(19)8-11(9-24-15)17(20,21)22/h1-3,8-9H,4-7,10H2
InChIKeyGOTXTPRWZIJAQR-UHFFFAOYSA-N
XLogP4.24
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
CID 25416653
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326165
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31715031
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
CID 55770993
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylacetate
CID 55319526
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27826439
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 27968751
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 27826647
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 24601931) is 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(CSc1ncccc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is GOTXTPRWZIJAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N4OS/c18-12-2-1-3-23-16(12)28-10-14(27)25-4-6-26(7-5-25)15-13(19)8-11(9-24-15)17(20,21)22/h1-3,8-9H,4-7,10H2.
What are the key properties of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 451.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24601931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).