N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide

C25H20Cl3F3N2O — CID 89308787

IUPACN-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C25H20Cl3F3N2O/c1-15-9-16(4-7-22(25(29,30)31)18-10-19(26)12-20(27)11-18)3-6-21(15)24(34)33(2)14-17-5-8-23(28)32-13-17/h3-13,22H,14H2,1-2H3/b7-4+
InChIKeyHFJFHLHQNOEQPT-QPJJXVBHSA-N
MW527.80 g/mol
LogP7.98
Rot. Bonds6

About N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide

N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide (PubChem CID 89308787) has the molecular formula C25H20Cl3F3N2O and a molecular weight of 527.80 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide
PubChem CID89308787
Molecular FormulaC25H20Cl3F3N2O
Molecular Weight527.80 g/mol
Exact Mass526.06
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C25H20Cl3F3N2O/c1-15-9-16(4-7-22(25(29,30)31)18-10-19(26)12-20(27)11-18)3-6-21(15)24(34)33(2)14-17-5-8-23(28)32-13-17/h3-13,22H,14H2,1-2H3/b7-4+
InChIKeyHFJFHLHQNOEQPT-QPJJXVBHSA-N
XLogP7.98
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.80
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide (CID 89308787) is N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide is Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)N(C)Cc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide?
The InChIKey is HFJFHLHQNOEQPT-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H20Cl3F3N2O/c1-15-9-16(4-7-22(25(29,30)31)18-10-19(26)12-20(27)11-18)3-6-21(15)24(34)33(2)14-17-5-8-23(28)32-13-17/h3-13,22H,14H2,1-2H3/b7-4+.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide?
N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide has a molecular weight of 527.80 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 89308787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).