4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

C28H20Cl2F3N3O2 — CID 69181074

IUPAC4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)nc1)c1ccc(N(Cc2cccc(Cl)c2Cl)C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H20Cl2F3N3O2/c29-23-8-4-7-21(25(23)30)17-36(27(38)20-5-2-1-3-6-20)22-12-10-19(11-13-22)26(37)35-16-18-9-14-24(34-15-18)28(31,32)33/h1-15H,16-17H2,(H,35,37)
InChIKeyBDFTUCQFGZUNSX-UHFFFAOYSA-N
MW558.39 g/mol
LogP7.18
Rot. Bonds7

About 4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (PubChem CID 69181074) has the molecular formula C28H20Cl2F3N3O2 and a molecular weight of 558.39 g/mol. Its IUPAC name is 4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
PubChem CID69181074
Molecular FormulaC28H20Cl2F3N3O2
Molecular Weight558.39 g/mol
Exact Mass557.09
IUPAC Name4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)nc1)c1ccc(N(Cc2cccc(Cl)c2Cl)C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H20Cl2F3N3O2/c29-23-8-4-7-21(25(23)30)17-36(27(38)20-5-2-1-3-6-20)22-12-10-19(11-13-22)26(37)35-16-18-9-14-24(34-15-18)28(31,32)33/h1-15H,16-17H2,(H,35,37)
InChIKeyBDFTUCQFGZUNSX-UHFFFAOYSA-N
XLogP7.18
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.39
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69182528
4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515248
4-(methylamino)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 71197021
6-amino-5-[(2,6-dichlorophenyl)methoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 58886296
5-[[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]-2,3-difluorobenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
CID 91259185
N-[(2,3-dichlorophenyl)methyl]-N-(4-methylphenyl)methanesulfinamide;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 143457495
4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515239
4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515245
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87726081
N-benzyl-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-4-chlorobenzamide
CID 46045826
tert-butyl 2-[[(2,3-dichlorophenyl)methyl-[4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]sulfamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 69185339
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397

Frequently Asked Questions

What is the IUPAC name of 4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (CID 69181074) is 4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is O=C(NCc1ccc(C(F)(F)F)nc1)c1ccc(N(Cc2cccc(Cl)c2Cl)C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The InChIKey is BDFTUCQFGZUNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F3N3O2/c29-23-8-4-7-21(25(23)30)17-36(27(38)20-5-2-1-3-6-20)22-12-10-19(11-13-22)26(37)35-16-18-9-14-24(34-15-18)28(31,32)33/h1-15H,16-17H2,(H,35,37).
What are the key properties of 4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide has a molecular weight of 558.39 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 69181074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).