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

C27H24F4N4O2 — CID 66562062

IUPACN-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H24F4N4O2/c1-16-11-19(7-8-22(16)26(36)34-18-5-6-18)35-15-33-25-23(32-10-9-27(29,30)31)13-21(14-24(25)35)37-20-4-2-3-17(28)12-20/h2-4,7-8,11-15,18,32H,5-6,9-10H2,1H3,(H,34,36)
InChIKeyWYGNWVIFLAZGAO-UHFFFAOYSA-N
MW512.51 g/mol
LogP6.52
Rot. Bonds8

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

N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562062) has the molecular formula C27H24F4N4O2 and a molecular weight of 512.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562062
Molecular FormulaC27H24F4N4O2
Molecular Weight512.51 g/mol
Exact Mass512.18
IUPAC NameN-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H24F4N4O2/c1-16-11-19(7-8-22(16)26(36)34-18-5-6-18)35-15-33-25-23(32-10-9-27(29,30)31)13-21(14-24(25)35)37-20-4-2-3-17(28)12-20/h2-4,7-8,11-15,18,32H,5-6,9-10H2,1H3,(H,34,36)
InChIKeyWYGNWVIFLAZGAO-UHFFFAOYSA-N
XLogP6.52
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562062) is N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is WYGNWVIFLAZGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O2/c1-16-11-19(7-8-22(16)26(36)34-18-5-6-18)35-15-33-25-23(32-10-9-27(29,30)31)13-21(14-24(25)35)37-20-4-2-3-17(28)12-20/h2-4,7-8,11-15,18,32H,5-6,9-10H2,1H3,(H,34,36).
What are the key properties of N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 512.51 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).