3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

C24H19ClF4N2O2 — CID 58677587

IUPAC3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1C(=O)c1ccc(Nc2cccc(F)c2C)cc1Cl
InChIInChI=1S/C24H19ClF4N2O2/c1-13-6-7-15(23(33)30-12-24(27,28)29)10-18(13)22(32)17-9-8-16(11-19(17)25)31-21-5-3-4-20(26)14(21)2/h3-11,31H,12H2,1-2H3,(H,30,33)
InChIKeyLNTAOLIWLRPDSA-UHFFFAOYSA-N
MW478.87 g/mol
LogP6.36
Rot. Bonds6

About 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 58677587) has the molecular formula C24H19ClF4N2O2 and a molecular weight of 478.87 g/mol. Its IUPAC name is 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID58677587
Molecular FormulaC24H19ClF4N2O2
Molecular Weight478.87 g/mol
Exact Mass478.11
IUPAC Name3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1C(=O)c1ccc(Nc2cccc(F)c2C)cc1Cl
InChIInChI=1S/C24H19ClF4N2O2/c1-13-6-7-15(23(33)30-12-24(27,28)29)10-18(13)22(32)17-9-8-16(11-19(17)25)31-21-5-3-4-20(26)14(21)2/h3-11,31H,12H2,1-2H3,(H,30,33)
InChIKeyLNTAOLIWLRPDSA-UHFFFAOYSA-N
XLogP6.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 58677587) is 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(C(=O)NCC(F)(F)F)cc1C(=O)c1ccc(Nc2cccc(F)c2C)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is LNTAOLIWLRPDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N2O2/c1-13-6-7-15(23(33)30-12-24(27,28)29)10-18(13)22(32)17-9-8-16(11-19(17)25)31-21-5-3-4-20(26)14(21)2/h3-11,31H,12H2,1-2H3,(H,30,33).
What are the key properties of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 478.87 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 58677587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).