4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide

C41H28Cl6F3N3O4 — CID 87550708

IUPAC4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide
SMILESCOc1cccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1.O=C(Nc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11ClF3NO2.C13H8Cl3NO.C13H9Cl2NO/c1-22-11-4-2-3-10(8-11)20-14(21)9-5-6-13(16)12(7-9)15(17,18)19;14-9-2-1-3-10(7-9)17-13(18)8-4-5-11(15)12(16)6-8;14-11-7-6-9(8-12(11)15)13(17)16-10-4-2-1-3-5-10/h2-8H,1H3,(H,20,21);1-7H,(H,17,18);1-8H,(H,16,17)
InChIKeyGTSZKQAFUOCYON-UHFFFAOYSA-N
MW896.40 g/mol
LogP13.76
Rot. Bonds7

About 4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide

4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide (PubChem CID 87550708) has the molecular formula C41H28Cl6F3N3O4 and a molecular weight of 896.40 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide
PubChem CID87550708
Molecular FormulaC41H28Cl6F3N3O4
Molecular Weight896.40 g/mol
Exact Mass893.02
IUPAC Name4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide
SMILESCOc1cccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1.O=C(Nc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11ClF3NO2.C13H8Cl3NO.C13H9Cl2NO/c1-22-11-4-2-3-10(8-11)20-14(21)9-5-6-13(16)12(7-9)15(17,18)19;14-9-2-1-3-10(7-9)17-13(18)8-4-5-11(15)12(16)6-8;14-11-7-6-9(8-12(11)15)13(17)16-10-4-2-1-3-5-10/h2-8H,1H3,(H,20,21);1-7H,(H,17,18);1-8H,(H,16,17)
InChIKeyGTSZKQAFUOCYON-UHFFFAOYSA-N
XLogP13.76
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.40
LogP ≤ 513.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide?
The IUPAC name of 4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide (CID 87550708) is 4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide.
What is the SMILES notation for 4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide?
The canonical SMILES for 4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide is COc1cccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1.O=C(Nc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide?
The InChIKey is GTSZKQAFUOCYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2.C13H8Cl3NO.C13H9Cl2NO/c1-22-11-4-2-3-10(8-11)20-14(21)9-5-6-13(16)12(7-9)15(17,18)19;14-9-2-1-3-10(7-9)17-13(18)8-4-5-11(15)12(16)6-8;14-11-7-6-9(8-12(11)15)13(17)16-10-4-2-1-3-5-10/h2-8H,1H3,(H,20,21);1-7H,(H,17,18);1-8H,(H,16,17).
What are the key properties of 4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide?
4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide has a molecular weight of 896.40 g/mol, XLogP of 13.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxyphenyl)-3-(trifluoromethyl)benzamide;3,4-dichloro-N-(3-chlorophenyl)benzamide;3,4-dichloro-N-phenylbenzamide is sourced from PubChem (CID 87550708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).