6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid

C24H20ClF3N4O2 — CID 70019640

IUPAC6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid
SMILESCCc1ccc(-c2cc(C)c3nc(C)n(Cc4ncc(C(F)(F)F)cc4Cl)c3c2)nc1C(=O)O
InChIInChI=1S/C24H20ClF3N4O2/c1-4-14-5-6-18(31-22(14)23(33)34)15-7-12(2)21-20(8-15)32(13(3)30-21)11-19-17(25)9-16(10-29-19)24(26,27)28/h5-10H,4,11H2,1-3H3,(H,33,34)
InChIKeyNNXOAXMGYKOSSF-UHFFFAOYSA-N
MW488.90 g/mol
LogP6.09
Rot. Bonds5

About 6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid

6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid (PubChem CID 70019640) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is 6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid
PubChem CID70019640
Molecular FormulaC24H20ClF3N4O2
Molecular Weight488.90 g/mol
Exact Mass488.12
IUPAC Name6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid
SMILESCCc1ccc(-c2cc(C)c3nc(C)n(Cc4ncc(C(F)(F)F)cc4Cl)c3c2)nc1C(=O)O
InChIInChI=1S/C24H20ClF3N4O2/c1-4-14-5-6-18(31-22(14)23(33)34)15-7-12(2)21-20(8-15)32(13(3)30-21)11-19-17(25)9-16(10-29-19)24(26,27)28/h5-10H,4,11H2,1-3H3,(H,33,34)
InChIKeyNNXOAXMGYKOSSF-UHFFFAOYSA-N
XLogP6.09
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid?
The IUPAC name of 6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid (CID 70019640) is 6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid is CCc1ccc(-c2cc(C)c3nc(C)n(Cc4ncc(C(F)(F)F)cc4Cl)c3c2)nc1C(=O)O.
What is the InChIKey of 6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid?
The InChIKey is NNXOAXMGYKOSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c1-4-14-5-6-18(31-22(14)23(33)34)15-7-12(2)21-20(8-15)32(13(3)30-21)11-19-17(25)9-16(10-29-19)24(26,27)28/h5-10H,4,11H2,1-3H3,(H,33,34).
What are the key properties of 6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid?
6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid has a molecular weight of 488.90 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid is sourced from PubChem (CID 70019640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).