N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide

C27H24F4N4O3 — CID 66562692

IUPACN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCOc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)cc4)c3c2)cc1F
InChIInChI=1S/C27H24F4N4O3/c1-37-24-9-8-19(12-21(24)28)38-20-13-22(32-11-10-27(29,30)31)25-23(14-20)35(15-33-25)18-6-2-16(3-7-18)26(36)34-17-4-5-17/h2-3,6-9,12-15,17,32H,4-5,10-11H2,1H3,(H,34,36)
InChIKeyHFSLKMXCKGYVBS-UHFFFAOYSA-N
MW528.51 g/mol
LogP6.22
Rot. Bonds9

About N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide

N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide (PubChem CID 66562692) has the molecular formula C27H24F4N4O3 and a molecular weight of 528.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
PubChem CID66562692
Molecular FormulaC27H24F4N4O3
Molecular Weight528.51 g/mol
Exact Mass528.18
IUPAC NameN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCOc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)cc4)c3c2)cc1F
InChIInChI=1S/C27H24F4N4O3/c1-37-24-9-8-19(12-21(24)28)38-20-13-22(32-11-10-27(29,30)31)25-23(14-20)35(15-33-25)18-6-2-16(3-7-18)26(36)34-17-4-5-17/h2-3,6-9,12-15,17,32H,4-5,10-11H2,1H3,(H,34,36)
InChIKeyHFSLKMXCKGYVBS-UHFFFAOYSA-N
XLogP6.22
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-4-[(2-{[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040627
N-methyl-4-[(2-{methyl[2-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040937
1-Methyl-2-[3-(trifluoromethyl)phenylamino]-5-[2-(methylcarbamoyl)-4-pyridinyloxy]-1H-benzoimidazole
CID 22040941
N-methyl-4-[(2-{methyl[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041171
4-{5-[(1-Methylpiperidin-4-YL)oxy]-1H-benzimidazol-1-YL}-2-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}benzamide
CID 50990894
N-Cycloheptyl-1-(4-methoxyphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 4287729
(E)-4-Fluoro-N-(1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-6-(pyridin-2-yloxy)-1H-benzo[d]imidazol-2(3H)-ylidene)benzamide
CID 56650693
[1-(3-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 71307820
N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
CID 155126862
6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide
CID 56839530
N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 62705041
N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562062

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide (CID 66562692) is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide is COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)cc4)c3c2)cc1F.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The InChIKey is HFSLKMXCKGYVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O3/c1-37-24-9-8-19(12-21(24)28)38-20-13-22(32-11-10-27(29,30)31)25-23(14-20)35(15-33-25)18-6-2-16(3-7-18)26(36)34-17-4-5-17/h2-3,6-9,12-15,17,32H,4-5,10-11H2,1H3,(H,34,36).
What are the key properties of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide has a molecular weight of 528.51 g/mol, XLogP of 6.22, 9 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-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide is sourced from PubChem (CID 66562692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).