3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

C20H19Cl2F4N3OS — CID 2741995

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCSCc1c(F)cccc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H19Cl2F4N3OS/c21-15-2-1-3-17(23)14(15)12-31-9-4-18(30)28-5-7-29(8-6-28)19-16(22)10-13(11-27-19)20(24,25)26/h1-3,10-11H,4-9,12H2
InChIKeyCFNBUQSECVRBOQ-UHFFFAOYSA-N
MW496.36 g/mol
LogP5.52
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 2741995) has the molecular formula C20H19Cl2F4N3OS and a molecular weight of 496.36 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID2741995
Molecular FormulaC20H19Cl2F4N3OS
Molecular Weight496.36 g/mol
Exact Mass495.06
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCSCc1c(F)cccc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H19Cl2F4N3OS/c21-15-2-1-3-17(23)14(15)12-31-9-4-18(30)28-5-7-29(8-6-28)19-16(22)10-13(11-27-19)20(24,25)26/h1-3,10-11H,4-9,12H2
InChIKeyCFNBUQSECVRBOQ-UHFFFAOYSA-N
XLogP5.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 2741995) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is O=C(CCSCc1c(F)cccc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is CFNBUQSECVRBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F4N3OS/c21-15-2-1-3-17(23)14(15)12-31-9-4-18(30)28-5-7-29(8-6-28)19-16(22)10-13(11-27-19)20(24,25)26/h1-3,10-11H,4-9,12H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 496.36 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 2741995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).