3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one

C21H23ClF3N3OS — CID 2814923

IUPAC3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(CC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1)Sc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClF3N3OS/c1-20(2,30-16-7-5-15(22)6-8-16)14-18(29)27-10-12-28(13-11-27)19-17(21(23,24)25)4-3-9-26-19/h3-9H,10-14H2,1-2H3
InChIKeySVEZMSLQKVWMJH-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.36
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one

3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one (PubChem CID 2814923) has the molecular formula C21H23ClF3N3OS and a molecular weight of 457.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
PubChem CID2814923
Molecular FormulaC21H23ClF3N3OS
Molecular Weight457.95 g/mol
Exact Mass457.12
IUPAC Name3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(CC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1)Sc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClF3N3OS/c1-20(2,30-16-7-5-15(22)6-8-16)14-18(29)27-10-12-28(13-11-27)19-17(21(23,24)25)4-3-9-26-19/h3-9H,10-14H2,1-2H3
InChIKeySVEZMSLQKVWMJH-UHFFFAOYSA-N
XLogP5.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one (CID 2814923) is 3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one is CC(C)(CC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1)Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The InChIKey is SVEZMSLQKVWMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3OS/c1-20(2,30-16-7-5-15(22)6-8-16)14-18(29)27-10-12-28(13-11-27)19-17(21(23,24)25)4-3-9-26-19/h3-9H,10-14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one has a molecular weight of 457.95 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 2814923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).