2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C28H22F7N3O5 — CID 170172857

IUPAC2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H21F4N3O3.C2HF3O2/c1-13-31-18-11-16(10-17(26(34)35)25(18)32-13)20-23(29)21(27)19(22(28)24(20)30)15-4-2-3-14(9-15)12-33-5-7-36-8-6-33;3-2(4,5)1(6)7/h2-4,9-11H,5-8,12H2,1H3,(H,31,32)(H,34,35);(H,6,7)
InChIKeyOPIWTGHALPKJCL-UHFFFAOYSA-N
MW613.49 g/mol
LogP5.93
Rot. Bonds5

About 2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 170172857) has the molecular formula C28H22F7N3O5 and a molecular weight of 613.49 g/mol. Its IUPAC name is 2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID170172857
Molecular FormulaC28H22F7N3O5
Molecular Weight613.49 g/mol
Exact Mass613.14
IUPAC Name2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H21F4N3O3.C2HF3O2/c1-13-31-18-11-16(10-17(26(34)35)25(18)32-13)20-23(29)21(27)19(22(28)24(20)30)15-4-2-3-14(9-15)12-33-5-7-36-8-6-33;3-2(4,5)1(6)7/h2-4,9-11H,5-8,12H2,1H3,(H,31,32)(H,34,35);(H,6,7)
InChIKeyOPIWTGHALPKJCL-UHFFFAOYSA-N
XLogP5.93
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.49
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 170172857) is 2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OPIWTGHALPKJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O3.C2HF3O2/c1-13-31-18-11-16(10-17(26(34)35)25(18)32-13)20-23(29)21(27)19(22(28)24(20)30)15-4-2-3-14(9-15)12-33-5-7-36-8-6-33;3-2(4,5)1(6)7/h2-4,9-11H,5-8,12H2,1H3,(H,31,32)(H,34,35);(H,6,7).
What are the key properties of 2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 613.49 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170172857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).