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

C54H49F8N7O8 — CID 158685377

IUPACN-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid
SMILESCOc1c(F)cccc1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)O)c(C)c3)c2c1.COc1ccc(F)c(OC)c1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
InChIInChI=1S/C29H28F4N4O4.C25H21F4N3O4/c1-16-12-18(6-7-20(16)28(38)36-17-4-5-17)37-15-35-25-22(34-11-10-29(31,32)33)13-19(14-23(25)37)41-27-24(39-2)9-8-21(30)26(27)40-3;1-14-10-15(6-7-17(14)24(33)34)32-13-31-22-19(30-9-8-25(27,28)29)11-16(12-20(22)32)36-21-5-3-4-18(26)23(21)35-2/h6-9,12-15,17,34H,4-5,10-11H2,1-3H3,(H,36,38);3-7,10-13,30H,8-9H2,1-2H3,(H,33,34)
InChIKeyIFRAAJRIZNWLKB-UHFFFAOYSA-N
MW1076.01 g/mol
LogP12.88
Rot. Bonds18

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

N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid (PubChem CID 158685377) has the molecular formula C54H49F8N7O8 and a molecular weight of 1076.01 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid
PubChem CID158685377
Molecular FormulaC54H49F8N7O8
Molecular Weight1076.01 g/mol
Exact Mass1075.35
IUPAC NameN-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid
SMILESCOc1c(F)cccc1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)O)c(C)c3)c2c1.COc1ccc(F)c(OC)c1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
InChIInChI=1S/C29H28F4N4O4.C25H21F4N3O4/c1-16-12-18(6-7-20(16)28(38)36-17-4-5-17)37-15-35-25-22(34-11-10-29(31,32)33)13-19(14-23(25)37)41-27-24(39-2)9-8-21(30)26(27)40-3;1-14-10-15(6-7-17(14)24(33)34)32-13-31-22-19(30-9-8-25(27,28)29)11-16(12-20(22)32)36-21-5-3-4-18(26)23(21)35-2/h6-9,12-15,17,34H,4-5,10-11H2,1-3H3,(H,36,38);3-7,10-13,30H,8-9H2,1-2H3,(H,33,34)
InChIKeyIFRAAJRIZNWLKB-UHFFFAOYSA-N
XLogP12.88
TPSA172.25 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.01
LogP ≤ 512.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

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Related Compounds

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
N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562171
N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562179
N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562278
N-cyclopropyl-4-[6-(5-fluoro-2-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562280
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562595
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562790
N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562982
N-ethyl-4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562983
4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
CID 66562984
4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N,2-dimethylbenzamide
CID 66563182

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid (CID 158685377) is N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid is COc1c(F)cccc1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)O)c(C)c3)c2c1.COc1ccc(F)c(OC)c1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid?
The InChIKey is IFRAAJRIZNWLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O4.C25H21F4N3O4/c1-16-12-18(6-7-20(16)28(38)36-17-4-5-17)37-15-35-25-22(34-11-10-29(31,32)33)13-19(14-23(25)37)41-27-24(39-2)9-8-21(30)26(27)40-3;1-14-10-15(6-7-17(14)24(33)34)32-13-31-22-19(30-9-8-25(27,28)29)11-16(12-20(22)32)36-21-5-3-4-18(26)23(21)35-2/h6-9,12-15,17,34H,4-5,10-11H2,1-3H3,(H,36,38);3-7,10-13,30H,8-9H2,1-2H3,(H,33,34).
What are the key properties of N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid?
N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid has a molecular weight of 1076.01 g/mol, XLogP of 12.88, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-fluoro-2,6-dimethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide;4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 158685377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).