2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid

C22H20F5N3O3 — CID 56960685

IUPAC2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
SMILESCc1c(Cn2c(C(F)F)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
InChIInChI=1S/C22H20F5N3O3/c1-12-13(3-2-4-16(12)22(25,26)27)11-30-17-10-14(29-5-7-33-8-6-29)9-15(21(31)32)18(17)28-20(30)19(23)24/h2-4,9-10,19H,5-8,11H2,1H3,(H,31,32)
InChIKeyGPIHWXNSBZPKQH-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.88
Rot. Bonds5

About 2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid

2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid (PubChem CID 56960685) has the molecular formula C22H20F5N3O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
PubChem CID56960685
Molecular FormulaC22H20F5N3O3
Molecular Weight469.41 g/mol
Exact Mass469.14
IUPAC Name2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
SMILESCc1c(Cn2c(C(F)F)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
InChIInChI=1S/C22H20F5N3O3/c1-12-13(3-2-4-16(12)22(25,26)27)11-30-17-10-14(29-5-7-33-8-6-29)9-15(21(31)32)18(17)28-20(30)19(23)24/h2-4,9-10,19H,5-8,11H2,1H3,(H,31,32)
InChIKeyGPIHWXNSBZPKQH-UHFFFAOYSA-N
XLogP4.88
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid (CID 56960685) is 2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid is Cc1c(Cn2c(C(F)F)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
The InChIKey is GPIHWXNSBZPKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O3/c1-12-13(3-2-4-16(12)22(25,26)27)11-30-17-10-14(29-5-7-33-8-6-29)9-15(21(31)32)18(17)28-20(30)19(23)24/h2-4,9-10,19H,5-8,11H2,1H3,(H,31,32).
What are the key properties of 2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid has a molecular weight of 469.41 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 56960685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).