2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide

C22H16ClF4N3O — CID 144572402

IUPAC2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide
SMILES[H]/N=C(\c1ccccc1F)c1ccc(NC)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C22H16ClF4N3O/c1-29-12-9-10-14(20(28)13-5-2-3-8-17(13)24)18(11-12)30-21(31)19-15(22(25,26)27)6-4-7-16(19)23/h2-11,28-29H,1H3,(H,30,31)/b28-20+
InChIKeyJAXPTQVZKTYEJL-VFCFBJKWSA-N
MW449.84 g/mol
LogP6.21
Rot. Bonds5

About 2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide

2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide (PubChem CID 144572402) has the molecular formula C22H16ClF4N3O and a molecular weight of 449.84 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide
PubChem CID144572402
Molecular FormulaC22H16ClF4N3O
Molecular Weight449.84 g/mol
Exact Mass449.09
IUPAC Name2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide
SMILES[H]/N=C(\c1ccccc1F)c1ccc(NC)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C22H16ClF4N3O/c1-29-12-9-10-14(20(28)13-5-2-3-8-17(13)24)18(11-12)30-21(31)19-15(22(25,26)27)6-4-7-16(19)23/h2-11,28-29H,1H3,(H,30,31)/b28-20+
InChIKeyJAXPTQVZKTYEJL-VFCFBJKWSA-N
XLogP6.21
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.84
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate
CID 144572390
4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol
CID 144574776
4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid
CID 144574781
2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264584
N-[4-chloro-3-[(2-fluorobenzoyl)amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 16730638
2-chloro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-6-(trifluoromethyl)benzamide
CID 166358082
2-chloro-6-cyclopropyl-N-(2-ethanimidoyl-3-fluorophenyl)benzamide
CID 144575015
2-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801601
2-chloro-N-ethyl-6-(trifluoromethyl)benzamide
CID 123341300
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
N-(2-chlorophenyl)-3-fluoro-2-(methylamino)benzamide
CID 55099714
2,6-dichloro-N-(3,4-difluorophenyl)benzamide
CID 4128288

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide (CID 144572402) is 2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide is [H]/N=C(\c1ccccc1F)c1ccc(NC)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide?
The InChIKey is JAXPTQVZKTYEJL-VFCFBJKWSA-N. The full InChI is InChI=1S/C22H16ClF4N3O/c1-29-12-9-10-14(20(28)13-5-2-3-8-17(13)24)18(11-12)30-21(31)19-15(22(25,26)27)6-4-7-16(19)23/h2-11,28-29H,1H3,(H,30,31)/b28-20+.
What are the key properties of 2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide?
2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide has a molecular weight of 449.84 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 144572402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).