3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one

C14H17ClF3N3O — CID 1472000

IUPAC3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H17ClF3N3O/c1-20-4-6-21(7-5-20)13(22)3-2-12-11(15)8-10(9-19-12)14(16,17)18/h8-9H,2-7H2,1H3
InChIKeyQGDGXAUSXZXFKW-UHFFFAOYSA-N
MW335.76 g/mol
LogP2.46
Rot. Bonds3

About 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 1472000) has the molecular formula C14H17ClF3N3O and a molecular weight of 335.76 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID1472000
Molecular FormulaC14H17ClF3N3O
Molecular Weight335.76 g/mol
Exact Mass335.10
IUPAC Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H17ClF3N3O/c1-20-4-6-21(7-5-20)13(22)3-2-12-11(15)8-10(9-19-12)14(16,17)18/h8-9H,2-7H2,1H3
InChIKeyQGDGXAUSXZXFKW-UHFFFAOYSA-N
XLogP2.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 1472000) is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCc2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is QGDGXAUSXZXFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3O/c1-20-4-6-21(7-5-20)13(22)3-2-12-11(15)8-10(9-19-12)14(16,17)18/h8-9H,2-7H2,1H3.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 335.76 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 1472000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).