N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide

C28H24ClF3N4O — CID 162563482

IUPACN-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide
SMILESC=C(Nc1cccc(Cl)c1C)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C3(C)CC3)nc12
InChIInChI=1S/C28H24ClF3N4O/c1-15-21(29)9-6-10-22(15)33-16(2)19-13-17(14-23-24(19)36-26(35-23)27(3)11-12-27)34-25(37)18-7-4-5-8-20(18)28(30,31)32/h4-10,13-14,33H,2,11-12H2,1,3H3,(H,34,37)(H,35,36)
InChIKeyBTPQQJJYGCIADA-UHFFFAOYSA-N
MW524.97 g/mol
LogP7.93
Rot. Bonds6

About N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide

N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide (PubChem CID 162563482) has the molecular formula C28H24ClF3N4O and a molecular weight of 524.97 g/mol. Its IUPAC name is N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide
PubChem CID162563482
Molecular FormulaC28H24ClF3N4O
Molecular Weight524.97 g/mol
Exact Mass524.16
IUPAC NameN-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide
SMILESC=C(Nc1cccc(Cl)c1C)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C3(C)CC3)nc12
InChIInChI=1S/C28H24ClF3N4O/c1-15-21(29)9-6-10-22(15)33-16(2)19-13-17(14-23-24(19)36-26(35-23)27(3)11-12-27)34-25(37)18-7-4-5-8-20(18)28(30,31)32/h4-10,13-14,33H,2,11-12H2,1,3H3,(H,34,37)(H,35,36)
InChIKeyBTPQQJJYGCIADA-UHFFFAOYSA-N
XLogP7.93
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.97
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide (CID 162563482) is N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide is C=C(Nc1cccc(Cl)c1C)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C3(C)CC3)nc12.
What is the InChIKey of N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is BTPQQJJYGCIADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O/c1-15-21(29)9-6-10-22(15)33-16(2)19-13-17(14-23-24(19)36-26(35-23)27(3)11-12-27)34-25(37)18-7-4-5-8-20(18)28(30,31)32/h4-10,13-14,33H,2,11-12H2,1,3H3,(H,34,37)(H,35,36).
What are the key properties of N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide?
N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 524.97 g/mol, XLogP of 7.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 162563482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).