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

C27H24F5N5O — CID 66562063

IUPACN-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Nc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H24F5N5O/c1-15-11-18(7-8-19(15)26(38)36-16-5-6-16)37-14-34-25-22(33-10-9-27(30,31)32)12-17(13-23(25)37)35-21-4-2-3-20(28)24(21)29/h2-4,7-8,11-14,16,33,35H,5-6,9-10H2,1H3,(H,36,38)
InChIKeyZJEQINQITYRNRR-UHFFFAOYSA-N
MW529.51 g/mol
LogP6.61
Rot. Bonds8

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

N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562063) has the molecular formula C27H24F5N5O and a molecular weight of 529.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562063
Molecular FormulaC27H24F5N5O
Molecular Weight529.51 g/mol
Exact Mass529.19
IUPAC NameN-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Nc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H24F5N5O/c1-15-11-18(7-8-19(15)26(38)36-16-5-6-16)37-14-34-25-22(33-10-9-27(30,31)32)12-17(13-23(25)37)35-21-4-2-3-20(28)24(21)29/h2-4,7-8,11-14,16,33,35H,5-6,9-10H2,1H3,(H,36,38)
InChIKeyZJEQINQITYRNRR-UHFFFAOYSA-N
XLogP6.61
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562063) is N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Nc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is ZJEQINQITYRNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N5O/c1-15-11-18(7-8-19(15)26(38)36-16-5-6-16)37-14-34-25-22(33-10-9-27(30,31)32)12-17(13-23(25)37)35-21-4-2-3-20(28)24(21)29/h2-4,7-8,11-14,16,33,35H,5-6,9-10H2,1H3,(H,36,38).
What are the key properties of N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 529.51 g/mol, XLogP of 6.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2,3-difluoroanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).