(3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine

C28H24Cl2F4N2 — CID 143474274

IUPAC(3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine
SMILESC=C/C=C(\C=C)CC(NCc1ccc(C)c(Cl)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H24Cl2F4N2/c1-4-6-19(5-2)15-27(26-10-9-23(29)17-35-26,36-16-20-8-7-18(3)25(30)11-20)21-12-22(28(32,33)34)14-24(31)13-21/h4-14,17,36H,1-2,15-16H2,3H3/b19-6+
InChIKeySFVAMZPTDHCUEX-KPSZGOFPSA-N
MW535.41 g/mol
LogP8.58
Rot. Bonds9

About (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine

(3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine (PubChem CID 143474274) has the molecular formula C28H24Cl2F4N2 and a molecular weight of 535.41 g/mol. Its IUPAC name is (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine
PubChem CID143474274
Molecular FormulaC28H24Cl2F4N2
Molecular Weight535.41 g/mol
Exact Mass534.13
IUPAC Name(3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine
SMILESC=C/C=C(\C=C)CC(NCc1ccc(C)c(Cl)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H24Cl2F4N2/c1-4-6-19(5-2)15-27(26-10-9-23(29)17-35-26,36-16-20-8-7-18(3)25(30)11-20)21-12-22(28(32,33)34)14-24(31)13-21/h4-14,17,36H,1-2,15-16H2,3H3/b19-6+
InChIKeySFVAMZPTDHCUEX-KPSZGOFPSA-N
XLogP8.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.41
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine?
The IUPAC name of (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine (CID 143474274) is (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine.
What is the SMILES notation for (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine?
The canonical SMILES for (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine is C=C/C=C(\C=C)CC(NCc1ccc(C)c(Cl)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine?
The InChIKey is SFVAMZPTDHCUEX-KPSZGOFPSA-N. The full InChI is InChI=1S/C28H24Cl2F4N2/c1-4-6-19(5-2)15-27(26-10-9-23(29)17-35-26,36-16-20-8-7-18(3)25(30)11-20)21-12-22(28(32,33)34)14-24(31)13-21/h4-14,17,36H,1-2,15-16H2,3H3/b19-6+.
What are the key properties of (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine?
(3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine has a molecular weight of 535.41 g/mol, XLogP of 8.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dien-1-amine is sourced from PubChem (CID 143474274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).