4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one

C53H50F6N6O7 — CID 158122143

IUPAC4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
SMILESCCCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4OC)cc32)cc1C.COc1ccccc1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)O)c(C)c3)c2c1
InChIInChI=1S/C28H28F3N3O3.C25H22F3N3O4/c1-4-7-24(35)21-11-10-19(14-18(21)2)34-17-33-27-22(32-13-12-28(29,30)31)15-20(16-23(27)34)37-26-9-6-5-8-25(26)36-3;1-15-11-16(7-8-18(15)24(32)33)31-14-30-23-19(29-10-9-25(26,27)28)12-17(13-20(23)31)35-22-6-4-3-5-21(22)34-2/h5-6,8-11,14-17,32H,4,7,12-13H2,1-3H3;3-8,11-14,29H,9-10H2,1-2H3,(H,32,33)
InChIKeyFRSRXCIGQUELOW-UHFFFAOYSA-N
MW997.01 g/mol
LogP13.68
Rot. Bonds18

About 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one

4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one (PubChem CID 158122143) has the molecular formula C53H50F6N6O7 and a molecular weight of 997.01 g/mol. Its IUPAC name is 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one.

Molecular Properties

Compound Name4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
PubChem CID158122143
Molecular FormulaC53H50F6N6O7
Molecular Weight997.01 g/mol
Exact Mass996.36
IUPAC Name4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
SMILESCCCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4OC)cc32)cc1C.COc1ccccc1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)O)c(C)c3)c2c1
InChIInChI=1S/C28H28F3N3O3.C25H22F3N3O4/c1-4-7-24(35)21-11-10-19(14-18(21)2)34-17-33-27-22(32-13-12-28(29,30)31)15-20(16-23(27)34)37-26-9-6-5-8-25(26)36-3;1-15-11-16(7-8-18(15)24(32)33)31-14-30-23-19(29-10-9-25(26,27)28)12-17(13-20(23)31)35-22-6-4-3-5-21(22)34-2/h5-6,8-11,14-17,32H,4,7,12-13H2,1-3H3;3-8,11-14,29H,9-10H2,1-2H3,(H,32,33)
InChIKeyFRSRXCIGQUELOW-UHFFFAOYSA-N
XLogP13.68
TPSA150.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.01
LogP ≤ 513.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?
The IUPAC name of 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one (CID 158122143) is 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one.
What is the SMILES notation for 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?
The canonical SMILES for 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one is CCCC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4OC)cc32)cc1C.COc1ccccc1Oc1cc(NCCC(F)(F)F)c2ncn(-c3ccc(C(=O)O)c(C)c3)c2c1.
What is the InChIKey of 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?
The InChIKey is FRSRXCIGQUELOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3.C25H22F3N3O4/c1-4-7-24(35)21-11-10-19(14-18(21)2)34-17-33-27-22(32-13-12-28(29,30)31)15-20(16-23(27)34)37-26-9-6-5-8-25(26)36-3;1-15-11-16(7-8-18(15)24(32)33)31-14-30-23-19(29-10-9-25(26,27)28)12-17(13-20(23)31)35-22-6-4-3-5-21(22)34-2/h5-6,8-11,14-17,32H,4,7,12-13H2,1-3H3;3-8,11-14,29H,9-10H2,1-2H3,(H,32,33).
What are the key properties of 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?
4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one has a molecular weight of 997.01 g/mol, XLogP of 13.68, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzoic acid;1-[4-[6-(2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one is sourced from PubChem (CID 158122143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).