N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

C29H27F3N4O3 — CID 66562178

IUPACN-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1ccccc1C(=O)c1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
InChIInChI=1S/C29H27F3N4O3/c1-17-13-20(9-10-21(17)28(38)35-19-7-8-19)36-16-34-26-23(33-12-11-29(30,31)32)14-18(15-24(26)36)27(37)22-5-3-4-6-25(22)39-2/h3-6,9-10,13-16,19,33H,7-8,11-12H2,1-2H3,(H,35,38)
InChIKeyKTOHPYHDGBQIKE-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.83
Rot. Bonds9

About N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562178) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562178
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC NameN-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1ccccc1C(=O)c1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
InChIInChI=1S/C29H27F3N4O3/c1-17-13-20(9-10-21(17)28(38)35-19-7-8-19)36-16-34-26-23(33-12-11-29(30,31)32)14-18(15-24(26)36)27(37)22-5-3-4-6-25(22)39-2/h3-6,9-10,13-16,19,33H,7-8,11-12H2,1-2H3,(H,35,38)
InChIKeyKTOHPYHDGBQIKE-UHFFFAOYSA-N
XLogP5.83
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562178) is N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is COc1ccccc1C(=O)c1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1.
What is the InChIKey of N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is KTOHPYHDGBQIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-17-13-20(9-10-21(17)28(38)35-19-7-8-19)36-16-34-26-23(33-12-11-29(30,31)32)14-18(15-24(26)36)27(37)22-5-3-4-6-25(22)39-2/h3-6,9-10,13-16,19,33H,7-8,11-12H2,1-2H3,(H,35,38).
What are the key properties of N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 536.55 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2-methoxybenzoyl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).