N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide

C28H24F6N4O3 — CID 66562986

IUPACN-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC(F)(F)F)c4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H24F6N4O3/c1-16-11-18(7-8-22(16)26(39)37-17-5-6-17)38-15-36-25-23(35-10-9-27(29,30)31)13-21(14-24(25)38)40-19-3-2-4-20(12-19)41-28(32,33)34/h2-4,7-8,11-15,17,35H,5-6,9-10H2,1H3,(H,37,39)
InChIKeyLLAPEEPRTUSLKA-UHFFFAOYSA-N
MW578.51 g/mol
LogP7.28
Rot. Bonds9

About N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide

N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide (PubChem CID 66562986) has the molecular formula C28H24F6N4O3 and a molecular weight of 578.51 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
PubChem CID66562986
Molecular FormulaC28H24F6N4O3
Molecular Weight578.51 g/mol
Exact Mass578.18
IUPAC NameN-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC(F)(F)F)c4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H24F6N4O3/c1-16-11-18(7-8-22(16)26(39)37-17-5-6-17)38-15-36-25-23(35-10-9-27(29,30)31)13-21(14-24(25)38)40-19-3-2-4-20(12-19)41-28(32,33)34/h2-4,7-8,11-15,17,35H,5-6,9-10H2,1H3,(H,37,39)
InChIKeyLLAPEEPRTUSLKA-UHFFFAOYSA-N
XLogP7.28
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide (CID 66562986) is N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC(F)(F)F)c4)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The InChIKey is LLAPEEPRTUSLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O3/c1-16-11-18(7-8-22(16)26(39)37-17-5-6-17)38-15-36-25-23(35-10-9-27(29,30)31)13-21(14-24(25)38)40-19-3-2-4-20(12-19)41-28(32,33)34/h2-4,7-8,11-15,17,35H,5-6,9-10H2,1H3,(H,37,39).
What are the key properties of N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide has a molecular weight of 578.51 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[6-[3-(trifluoromethoxy)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide is sourced from PubChem (CID 66562986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).