1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one

C20H21ClF3N3OS — CID 2741719

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21ClF3N3OS/c1-14-2-4-16(5-3-14)29-11-6-18(28)26-7-9-27(10-8-26)19-17(21)12-15(13-25-19)20(22,23)24/h2-5,12-13H,6-11H2,1H3
InChIKeyDTVXOJVKZDFFPL-UHFFFAOYSA-N
MW443.92 g/mol
LogP4.89
Rot. Bonds5

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 2741719) has the molecular formula C20H21ClF3N3OS and a molecular weight of 443.92 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID2741719
Molecular FormulaC20H21ClF3N3OS
Molecular Weight443.92 g/mol
Exact Mass443.10
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21ClF3N3OS/c1-14-2-4-16(5-3-14)29-11-6-18(28)26-7-9-27(10-8-26)19-17(21)12-15(13-25-19)20(22,23)24/h2-5,12-13H,6-11H2,1H3
InChIKeyDTVXOJVKZDFFPL-UHFFFAOYSA-N
XLogP4.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one (CID 2741719) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one is Cc1ccc(SCCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is DTVXOJVKZDFFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3OS/c1-14-2-4-16(5-3-14)29-11-6-18(28)26-7-9-27(10-8-26)19-17(21)12-15(13-25-19)20(22,23)24/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 443.92 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 2741719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).