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

C17H15ClF3N3O3S — CID 2553637

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H15ClF3N3O3S/c18-12-8-11(17(19,20)21)9-22-15(12)28-10-14(25)23-3-5-24(6-4-23)16(26)13-2-1-7-27-13/h1-2,7-9H,3-6,10H2
InChIKeyVWLUHDBNMHHKFT-UHFFFAOYSA-N
MW433.84 g/mol
LogP3.42
Rot. Bonds4

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

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2553637) has the molecular formula C17H15ClF3N3O3S and a molecular weight of 433.84 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID2553637
Molecular FormulaC17H15ClF3N3O3S
Molecular Weight433.84 g/mol
Exact Mass433.05
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H15ClF3N3O3S/c18-12-8-11(17(19,20)21)9-22-15(12)28-10-14(25)23-3-5-24(6-4-23)16(26)13-2-1-7-27-13/h1-2,7-9H,3-6,10H2
InChIKeyVWLUHDBNMHHKFT-UHFFFAOYSA-N
XLogP3.42
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 2553637) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is VWLUHDBNMHHKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3S/c18-12-8-11(17(19,20)21)9-22-15(12)28-10-14(25)23-3-5-24(6-4-23)16(26)13-2-1-7-27-13/h1-2,7-9H,3-6,10H2.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 433.84 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2553637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).