4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

C49H46BrF7N8O4 — CID 158869125

IUPAC4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c(F)c1.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Br)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H26F4N4O3.C21H20BrF3N4O/c1-16-11-18(5-7-21(16)27(37)35-17-3-4-17)36-15-34-26-23(33-10-9-28(30,31)32)13-20(14-24(26)36)39-25-8-6-19(38-2)12-22(25)29;1-12-8-15(4-5-16(12)20(30)28-14-2-3-14)29-11-27-19-17(9-13(22)10-18(19)29)26-7-6-21(23,24)25/h5-8,11-15,17,33H,3-4,9-10H2,1-2H3,(H,35,37);4-5,8-11,14,26H,2-3,6-7H2,1H3,(H,28,30)
InChIKeyJBPUBHBKEONSKY-UHFFFAOYSA-N
MW1023.85 g/mol
LogP11.88
Rot. Bonds15

About 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 158869125) has the molecular formula C49H46BrF7N8O4 and a molecular weight of 1023.85 g/mol. Its IUPAC name is 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID158869125
Molecular FormulaC49H46BrF7N8O4
Molecular Weight1023.85 g/mol
Exact Mass1022.27
IUPAC Name4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c(F)c1.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Br)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H26F4N4O3.C21H20BrF3N4O/c1-16-11-18(5-7-21(16)27(37)35-17-3-4-17)36-15-34-26-23(33-10-9-28(30,31)32)13-20(14-24(26)36)39-25-8-6-19(38-2)12-22(25)29;1-12-8-15(4-5-16(12)20(30)28-14-2-3-14)29-11-27-19-17(9-13(22)10-18(19)29)26-7-6-21(23,24)25/h5-8,11-15,17,33H,3-4,9-10H2,1-2H3,(H,35,37);4-5,8-11,14,26H,2-3,6-7H2,1H3,(H,28,30)
InChIKeyJBPUBHBKEONSKY-UHFFFAOYSA-N
XLogP11.88
TPSA136.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.85
LogP ≤ 511.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide with MolForge

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Related Compounds

N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562982
1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
CID 158556879
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562790
1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone
CID 161180686
1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one
CID 161412715
N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562279
methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
CID 157141868
1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
CID 159955768
N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
CID 175036465
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56929379
N-cyclopropyl-4-[6-(3-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66691054
N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 78320750

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 158869125) is 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c(F)c1.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Br)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is JBPUBHBKEONSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O3.C21H20BrF3N4O/c1-16-11-18(5-7-21(16)27(37)35-17-3-4-17)36-15-34-26-23(33-10-9-28(30,31)32)13-20(14-24(26)36)39-25-8-6-19(38-2)12-22(25)29;1-12-8-15(4-5-16(12)20(30)28-14-2-3-14)29-11-27-19-17(9-13(22)10-18(19)29)26-7-6-21(23,24)25/h5-8,11-15,17,33H,3-4,9-10H2,1-2H3,(H,35,37);4-5,8-11,14,26H,2-3,6-7H2,1H3,(H,28,30).
What are the key properties of 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 1023.85 g/mol, XLogP of 11.88, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 158869125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).