3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

C19H17ClF3N3O — CID 69457330

IUPAC3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H17ClF3N3O/c20-15-4-1-3-14(13-15)6-7-17(27)25-9-11-26(12-10-25)18-16(19(21,22)23)5-2-8-24-18/h1-8,13H,9-12H2
InChIKeyNQRSQVSYPJPSRT-UHFFFAOYSA-N
MW395.81 g/mol
LogP4.12
Rot. Bonds3

About 3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 69457330) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID69457330
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H17ClF3N3O/c20-15-4-1-3-14(13-15)6-7-17(27)25-9-11-26(12-10-25)18-16(19(21,22)23)5-2-8-24-18/h1-8,13H,9-12H2
InChIKeyNQRSQVSYPJPSRT-UHFFFAOYSA-N
XLogP4.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 8504187
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 8504186
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108764104
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
(E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 24681509
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid
CID 2741588
2-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 2781743

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (CID 69457330) is 3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is O=C(C=Cc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NQRSQVSYPJPSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c20-15-4-1-3-14(13-15)6-7-17(27)25-9-11-26(12-10-25)18-16(19(21,22)23)5-2-8-24-18/h1-8,13H,9-12H2.
What are the key properties of 3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 395.81 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 69457330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).