N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide

C26H14ClF10N3O2 — CID 87289141

IUPACN-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide
SMILESCN(C(=O)c1ccc(C#N)cc1)c1cccc(C(=O)N(Cl)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C26H14ClF10N3O2/c1-39(21(41)15-7-5-14(13-38)6-8-15)18-4-2-3-16(11-18)22(42)40(27)20-10-9-17(12-19(20)24(29,30)31)23(28,25(32,33)34)26(35,36)37/h2-12H,1H3
InChIKeyNOASUVZHWAYZNI-UHFFFAOYSA-N
MW625.85 g/mol
LogP7.94
Rot. Bonds5

About N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide

N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 87289141) has the molecular formula C26H14ClF10N3O2 and a molecular weight of 625.85 g/mol. Its IUPAC name is N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide
PubChem CID87289141
Molecular FormulaC26H14ClF10N3O2
Molecular Weight625.85 g/mol
Exact Mass625.06
IUPAC NameN-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide
SMILESCN(C(=O)c1ccc(C#N)cc1)c1cccc(C(=O)N(Cl)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C26H14ClF10N3O2/c1-39(21(41)15-7-5-14(13-38)6-8-15)18-4-2-3-16(11-18)22(42)40(27)20-10-9-17(12-19(20)24(29,30)31)23(28,25(32,33)34)26(35,36)37/h2-12H,1H3
InChIKeyNOASUVZHWAYZNI-UHFFFAOYSA-N
XLogP7.94
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-3-(dimethylamino)-N-methylbenzamide
CID 62983461
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
N-(4-cyanophenyl)-N-methyl-3-sulfanylbenzamide
CID 107028997
3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide
CID 87301301
N-(4-cyanophenyl)-3-methoxy-N-methylbenzamide
CID 62982758
3-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 47407969
N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide
CID 87289168
3,5-dichloro-N-(4-cyanophenyl)-N-methylbenzamide
CID 62981026
N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide
CID 159756517
N-(3-cyanophenyl)-3-hydroxy-N,4-dimethylbenzamide
CID 62983094
N-(4-cyanophenyl)-N-methyl-3-nitrobenzamide
CID 62983456
3-[benzoyl(methyl)amino]-N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 87288766

Frequently Asked Questions

What is the IUPAC name of N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide (CID 87289141) is N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide is CN(C(=O)c1ccc(C#N)cc1)c1cccc(C(=O)N(Cl)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NOASUVZHWAYZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF10N3O2/c1-39(21(41)15-7-5-14(13-38)6-8-15)18-4-2-3-16(11-18)22(42)40(27)20-10-9-17(12-19(20)24(29,30)31)23(28,25(32,33)34)26(35,36)37/h2-12H,1H3.
What are the key properties of N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide?
N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 625.85 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 87289141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).