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

C24H17Cl3F4N2O — CID 123323422

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

N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (PubChem CID 123323422) has the molecular formula C24H17Cl3F4N2O and a molecular weight of 531.76 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
• PubChem CID: 123323422
• Molecular Formula: C24H17Cl3F4N2O
• Molecular Weight: 531.76 g/mol
• Exact Mass: 530.03
• IUPAC Name: N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
• SMILES: Cc1cc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1ccnc(Cl)c1
• InChI: InChI=1S/C24H17Cl3F4N2O/c1-13-8-14(2-4-17(13)23(34)33-12-15-6-7-32-21(27)9-15)3-5-18(24(29,30)31)16-10-19(25)22(28)20(26)11-16/h2-11,18H,12H2,1H3,(H,33,34)
• InChIKey: WQPALRYXMGLMTG-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.76
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?

The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (CID 123323422) is N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.

What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?

The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is Cc1cc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1ccnc(Cl)c1.

What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?

The InChIKey is WQPALRYXMGLMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3F4N2O/c1-13-8-14(2-4-17(13)23(34)33-12-15-6-7-32-21(27)9-15)3-5-18(24(29,30)31)16-10-19(25)22(28)20(26)11-16/h2-11,18H,12H2,1H3,(H,33,34).

What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?

N-[(2-chloro-4-pyridinyl)methyl]-4-[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-[(2-chloro-4-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is sourced from PubChem (CID 123323422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).