2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

C28H24Cl2F3N3O2 — CID 87543735

IUPAC2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESN#CCNc1ccc(Cl)c(Cl)c1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C28H24Cl2F3N3O2/c29-23-10-11-24(35-14-13-34)25(26(23)30)27(37)36(17-19-4-6-20(7-5-19)21-8-9-21)15-12-18-2-1-3-22(16-18)38-28(31,32)33/h1-7,10-11,16,21,35H,8-9,12,14-15,17H2
InChIKeyXMVJUNZIJGWJHB-UHFFFAOYSA-N
MW562.42 g/mol
LogP7.59
Rot. Bonds10

About 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 87543735) has the molecular formula C28H24Cl2F3N3O2 and a molecular weight of 562.42 g/mol. Its IUPAC name is 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
PubChem CID87543735
Molecular FormulaC28H24Cl2F3N3O2
Molecular Weight562.42 g/mol
Exact Mass561.12
IUPAC Name2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESN#CCNc1ccc(Cl)c(Cl)c1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C28H24Cl2F3N3O2/c29-23-10-11-24(35-14-13-34)25(26(23)30)27(37)36(17-19-4-6-20(7-5-19)21-8-9-21)15-12-18-2-1-3-22(16-18)38-28(31,32)33/h1-7,10-11,16,21,35H,8-9,12,14-15,17H2
InChIKeyXMVJUNZIJGWJHB-UHFFFAOYSA-N
XLogP7.59
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 174558755
3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 68698818
5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542922
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87542775
N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide
CID 91043006
2,3-dichloro-N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-6-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68695209
5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542931
N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
CID 91616648
N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
CID 91010489
N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 160619672
6-chloro-3-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide
CID 91029985
5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68699676

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 87543735) is 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is N#CCNc1ccc(Cl)c(Cl)c1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1.
What is the InChIKey of 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The InChIKey is XMVJUNZIJGWJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O2/c29-23-10-11-24(35-14-13-34)25(26(23)30)27(37)36(17-19-4-6-20(7-5-19)21-8-9-21)15-12-18-2-1-3-22(16-18)38-28(31,32)33/h1-7,10-11,16,21,35H,8-9,12,14-15,17H2.
What are the key properties of 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 562.42 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 87543735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).