2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one

C21H23ClF3N3O — CID 4842148

IUPAC2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(C)C(C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClF3N3O/c1-14(2)19(15-3-6-17(22)7-4-15)20(29)28-11-9-27(10-12-28)18-8-5-16(13-26-18)21(23,24)25/h3-8,13-14,19H,9-12H2,1-2H3
InChIKeyXWFVDVBHKVYYJM-UHFFFAOYSA-N
MW425.88 g/mol
LogP4.84
Rot. Bonds4

About 2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one

2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one (PubChem CID 4842148) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
PubChem CID4842148
Molecular FormulaC21H23ClF3N3O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(C)C(C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClF3N3O/c1-14(2)19(15-3-6-17(22)7-4-15)20(29)28-11-9-27(10-12-28)18-8-5-16(13-26-18)21(23,24)25/h3-8,13-14,19H,9-12H2,1-2H3
InChIKeyXWFVDVBHKVYYJM-UHFFFAOYSA-N
XLogP4.84
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one (CID 4842148) is 2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one is CC(C)C(C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
The InChIKey is XWFVDVBHKVYYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O/c1-14(2)19(15-3-6-17(22)7-4-15)20(29)28-11-9-27(10-12-28)18-8-5-16(13-26-18)21(23,24)25/h3-8,13-14,19H,9-12H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one?
2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one has a molecular weight of 425.88 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 4842148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).