N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide

C24H17Cl3F4N2O — CID 89309729

IUPACN-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1ccc(Cl)nc1
InChIInChI=1S/C24H17Cl3F4N2O/c1-13-8-14(2-5-17(13)23(34)33-12-15-4-7-21(27)32-11-15)3-6-18(24(29,30)31)16-9-19(25)22(28)20(26)10-16/h2-11,18H,12H2,1H3,(H,33,34)/b6-3+
InChIKeyJCGHIQBXBUMREH-ZZXKWVIFSA-N
MW531.76 g/mol
LogP7.78
Rot. Bonds6

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

N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (PubChem CID 89309729) has the molecular formula C24H17Cl3F4N2O and a molecular weight of 531.76 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
PubChem CID89309729
Molecular FormulaC24H17Cl3F4N2O
Molecular Weight531.76 g/mol
Exact Mass530.03
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1ccc(Cl)nc1
InChIInChI=1S/C24H17Cl3F4N2O/c1-13-8-14(2-5-17(13)23(34)33-12-15-4-7-21(27)32-11-15)3-6-18(24(29,30)31)16-9-19(25)22(28)20(26)10-16/h2-11,18H,12H2,1H3,(H,33,34)/b6-3+
InChIKeyJCGHIQBXBUMREH-ZZXKWVIFSA-N
XLogP7.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (CID 89309729) is N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is Cc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The InChIKey is JCGHIQBXBUMREH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H17Cl3F4N2O/c1-13-8-14(2-5-17(13)23(34)33-12-15-4-7-21(27)32-11-15)3-6-18(24(29,30)31)16-9-19(25)22(28)20(26)10-16/h2-11,18H,12H2,1H3,(H,33,34)/b6-3+.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide has a molecular weight of 531.76 g/mol, XLogP of 7.78, 6 rotatable bonds, 1 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-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is sourced from PubChem (CID 89309729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).