(E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

C19H16BrClF3N3O — CID 24681509

IUPAC(E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H16BrClF3N3O/c20-15-3-1-2-13(10-15)4-5-17(28)26-6-8-27(9-7-26)18-16(21)11-14(12-25-18)19(22,23)24/h1-5,10-12H,6-9H2/b5-4+
InChIKeyUFAVWKOFXYMSOP-SNAWJCMRSA-N
MW474.71 g/mol
LogP4.88
Rot. Bonds3

About (E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 24681509) has the molecular formula C19H16BrClF3N3O and a molecular weight of 474.71 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID24681509
Molecular FormulaC19H16BrClF3N3O
Molecular Weight474.71 g/mol
Exact Mass473.01
IUPAC Name(E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H16BrClF3N3O/c20-15-3-1-2-13(10-15)4-5-17(28)26-6-8-27(9-7-26)18-16(21)11-14(12-25-18)19(22,23)24/h1-5,10-12H,6-9H2/b5-4+
InChIKeyUFAVWKOFXYMSOP-SNAWJCMRSA-N
XLogP4.88
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.71
LogP ≤ 54.88
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-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 38682030
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 8504187
(E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46798262
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946107
(E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 26900143
3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 69457330
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (CID 24681509) is (E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Br)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UFAVWKOFXYMSOP-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H16BrClF3N3O/c20-15-3-1-2-13(10-15)4-5-17(28)26-6-8-27(9-7-26)18-16(21)11-14(12-25-18)19(22,23)24/h1-5,10-12H,6-9H2/b5-4+.
What are the key properties of (E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 474.71 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 24681509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).