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]propan-1-one

C52H48F6N6O7 — CID 157305341

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]propan-1-one
SMILESCCC(=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/C27H26F3N3O3.C25H22F3N3O4/c1-4-23(34)20-10-9-18(13-17(20)2)33-16-32-26-21(31-12-11-27(28,29)30)14-19(15-22(26)33)36-25-8-6-5-7-24(25)35-3;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/h5-10,13-16,31H,4,11-12H2,1-3H3;3-8,11-14,29H,9-10H2,1-2H3,(H,32,33)
InChIKeyBCJZZCQZHQLBLP-UHFFFAOYSA-N
MW982.98 g/mol
LogP13.29
Rot. Bonds17

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]propan-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]propan-1-one (PubChem CID 157305341) has the molecular formula C52H48F6N6O7 and a molecular weight of 982.98 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]propan-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]propan-1-one
PubChem CID157305341
Molecular FormulaC52H48F6N6O7
Molecular Weight982.98 g/mol
Exact Mass982.35
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]propan-1-one
SMILESCCC(=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/C27H26F3N3O3.C25H22F3N3O4/c1-4-23(34)20-10-9-18(13-17(20)2)33-16-32-26-21(31-12-11-27(28,29)30)14-19(15-22(26)33)36-25-8-6-5-7-24(25)35-3;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/h5-10,13-16,31H,4,11-12H2,1-3H3;3-8,11-14,29H,9-10H2,1-2H3,(H,32,33)
InChIKeyBCJZZCQZHQLBLP-UHFFFAOYSA-N
XLogP13.29
TPSA150.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.98
LogP ≤ 513.29
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]propan-1-one with MolForge

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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]propan-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]propan-1-one (CID 157305341) 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]propan-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]propan-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]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is BCJZZCQZHQLBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3.C25H22F3N3O4/c1-4-23(34)20-10-9-18(13-17(20)2)33-16-32-26-21(31-12-11-27(28,29)30)14-19(15-22(26)33)36-25-8-6-5-7-24(25)35-3;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/h5-10,13-16,31H,4,11-12H2,1-3H3;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]propan-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]propan-1-one has a molecular weight of 982.98 g/mol, XLogP of 13.29, 17 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]propan-1-one is sourced from PubChem (CID 157305341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).