(E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile

C24H27ClF3N5O — CID 143503314

IUPAC(E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C(C#N)=C\N(C)CCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C24H27ClF3N5O/c1-31(17-19(15-29)18-5-3-6-21(13-18)34-2)7-4-8-32-9-11-33(12-10-32)23-22(25)14-20(16-30-23)24(26,27)28/h3,5-6,13-14,16-17H,4,7-12H2,1-2H3/b19-17-
InChIKeyJLEWJJZAVCOAGM-ZPHPHTNESA-N
MW493.96 g/mol
LogP4.77
Rot. Bonds8

About (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile

(E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile (PubChem CID 143503314) has the molecular formula C24H27ClF3N5O and a molecular weight of 493.96 g/mol. Its IUPAC name is (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile
PubChem CID143503314
Molecular FormulaC24H27ClF3N5O
Molecular Weight493.96 g/mol
Exact Mass493.19
IUPAC Name(E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C(C#N)=C\N(C)CCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C24H27ClF3N5O/c1-31(17-19(15-29)18-5-3-6-21(13-18)34-2)7-4-8-32-9-11-33(12-10-32)23-22(25)14-20(16-30-23)24(26,27)28/h3,5-6,13-14,16-17H,4,7-12H2,1-2H3/b19-17-
InChIKeyJLEWJJZAVCOAGM-ZPHPHTNESA-N
XLogP4.77
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile (CID 143503314) is (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile is COc1cccc(/C(C#N)=C\N(C)CCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.
What is the InChIKey of (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is JLEWJJZAVCOAGM-ZPHPHTNESA-N. The full InChI is InChI=1S/C24H27ClF3N5O/c1-31(17-19(15-29)18-5-3-6-21(13-18)34-2)7-4-8-32-9-11-33(12-10-32)23-22(25)14-20(16-30-23)24(26,27)28/h3,5-6,13-14,16-17H,4,7-12H2,1-2H3/b19-17-.
What are the key properties of (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile?
(E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 493.96 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl-methylamino]-2-(3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 143503314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).