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

C25H19Cl3F4N2O — CID 89309799

IUPACN-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide
SMILESCCc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1ccc(Cl)nc1
InChIInChI=1S/C25H19Cl3F4N2O/c1-2-16-9-14(3-6-18(16)24(35)34-13-15-5-8-22(28)33-12-15)4-7-19(25(30,31)32)17-10-20(26)23(29)21(27)11-17/h3-12,19H,2,13H2,1H3,(H,34,35)/b7-4+
InChIKeyMFSXKEHFWQTWKM-QPJJXVBHSA-N
MW545.79 g/mol
LogP8.03
Rot. Bonds7

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

N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide (PubChem CID 89309799) has the molecular formula C25H19Cl3F4N2O and a molecular weight of 545.79 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-ethylbenzamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide
PubChem CID89309799
Molecular FormulaC25H19Cl3F4N2O
Molecular Weight545.79 g/mol
Exact Mass544.05
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide
SMILESCCc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1ccc(Cl)nc1
InChIInChI=1S/C25H19Cl3F4N2O/c1-2-16-9-14(3-6-18(16)24(35)34-13-15-5-8-22(28)33-12-15)4-7-19(25(30,31)32)17-10-20(26)23(29)21(27)11-17/h3-12,19H,2,13H2,1H3,(H,34,35)/b7-4+
InChIKeyMFSXKEHFWQTWKM-QPJJXVBHSA-N
XLogP8.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 58.03
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-ethylbenzamide?
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-ethylbenzamide (CID 89309799) is N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide.
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-ethylbenzamide?
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-ethylbenzamide is CCc1cc(/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-ethylbenzamide?
The InChIKey is MFSXKEHFWQTWKM-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H19Cl3F4N2O/c1-2-16-9-14(3-6-18(16)24(35)34-13-15-5-8-22(28)33-12-15)4-7-19(25(30,31)32)17-10-20(26)23(29)21(27)11-17/h3-12,19H,2,13H2,1H3,(H,34,35)/b7-4+.
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-ethylbenzamide?
N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide has a molecular weight of 545.79 g/mol, XLogP of 8.03, 7 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-ethylbenzamide is sourced from PubChem (CID 89309799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).