N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

C28H27F4N5O — CID 66563618

IUPACN-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1ccc(F)cc1Nc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
InChIInChI=1S/C28H27F4N5O/c1-16-3-4-18(29)12-23(16)35-20-13-24(33-10-9-28(30,31)32)26-25(14-20)37(15-34-26)21-7-8-22(17(2)11-21)27(38)36-19-5-6-19/h3-4,7-8,11-15,19,33,35H,5-6,9-10H2,1-2H3,(H,36,38)
InChIKeyGKGOWUYSGLBKFD-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.78
Rot. Bonds8

About N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66563618) has the molecular formula C28H27F4N5O and a molecular weight of 525.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66563618
Molecular FormulaC28H27F4N5O
Molecular Weight525.55 g/mol
Exact Mass525.22
IUPAC NameN-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1ccc(F)cc1Nc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
InChIInChI=1S/C28H27F4N5O/c1-16-3-4-18(29)12-23(16)35-20-13-24(33-10-9-28(30,31)32)26-25(14-20)37(15-34-26)21-7-8-22(17(2)11-21)27(38)36-19-5-6-19/h3-4,7-8,11-15,19,33,35H,5-6,9-10H2,1-2H3,(H,36,38)
InChIKeyGKGOWUYSGLBKFD-UHFFFAOYSA-N
XLogP6.78
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.78
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-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66563618) is N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1ccc(F)cc1Nc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1.
What is the InChIKey of N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is GKGOWUYSGLBKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O/c1-16-3-4-18(29)12-23(16)35-20-13-24(33-10-9-28(30,31)32)26-25(14-20)37(15-34-26)21-7-8-22(17(2)11-21)27(38)36-19-5-6-19/h3-4,7-8,11-15,19,33,35H,5-6,9-10H2,1-2H3,(H,36,38).
What are the key properties of N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 525.55 g/mol, XLogP of 6.78, 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-(5-fluoro-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66563618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).