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

C28H25F5N4O3 — CID 66563081

IUPACN-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC(F)F)c4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H25F5N4O3/c1-16-11-18(7-8-22(16)26(38)36-17-5-6-17)37-15-35-25-23(34-10-9-28(31,32)33)13-21(14-24(25)37)39-19-3-2-4-20(12-19)40-27(29)30/h2-4,7-8,11-15,17,27,34H,5-6,9-10H2,1H3,(H,36,38)
InChIKeyGDUMDOIZOTVKIA-UHFFFAOYSA-N
MW560.52 g/mol
LogP6.98
Rot. Bonds10

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

N-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66563081) has the molecular formula C28H25F5N4O3 and a molecular weight of 560.52 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66563081
Molecular FormulaC28H25F5N4O3
Molecular Weight560.52 g/mol
Exact Mass560.18
IUPAC NameN-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC(F)F)c4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H25F5N4O3/c1-16-11-18(7-8-22(16)26(38)36-17-5-6-17)37-15-35-25-23(34-10-9-28(31,32)33)13-21(14-24(25)37)39-19-3-2-4-20(12-19)40-27(29)30/h2-4,7-8,11-15,17,27,34H,5-6,9-10H2,1H3,(H,36,38)
InChIKeyGDUMDOIZOTVKIA-UHFFFAOYSA-N
XLogP6.98
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 56.98
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-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66563081) is N-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC(F)F)c4)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is GDUMDOIZOTVKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N4O3/c1-16-11-18(7-8-22(16)26(38)36-17-5-6-17)37-15-35-25-23(34-10-9-28(31,32)33)13-21(14-24(25)37)39-19-3-2-4-20(12-19)40-27(29)30/h2-4,7-8,11-15,17,27,34H,5-6,9-10H2,1H3,(H,36,38).
What are the key properties of N-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 560.52 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[3-(difluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66563081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).