1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole

C20H21F3N4O — CID 135157650

IUPAC1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole
SMILESC[C@@H](Oc1cc(-c2cccc(C(F)(F)F)n2)cc2ncn(C)c12)[C@@H]1CCNC1
InChIInChI=1S/C20H21F3N4O/c1-12(13-6-7-24-10-13)28-17-9-14(8-16-19(17)27(2)11-25-16)15-4-3-5-18(26-15)20(21,22)23/h3-5,8-9,11-13,24H,6-7,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyCOZYUNAHFQRBPM-CHWSQXEVSA-N
MW390.41 g/mol
LogP4.03
Rot. Bonds4

About 1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole

1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole (PubChem CID 135157650) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole
PubChem CID135157650
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole
SMILESC[C@@H](Oc1cc(-c2cccc(C(F)(F)F)n2)cc2ncn(C)c12)[C@@H]1CCNC1
InChIInChI=1S/C20H21F3N4O/c1-12(13-6-7-24-10-13)28-17-9-14(8-16-19(17)27(2)11-25-16)15-4-3-5-18(26-15)20(21,22)23/h3-5,8-9,11-13,24H,6-7,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyCOZYUNAHFQRBPM-CHWSQXEVSA-N
XLogP4.03
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole?
The IUPAC name of 1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole (CID 135157650) is 1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole.
What is the SMILES notation for 1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole?
The canonical SMILES for 1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole is C[C@@H](Oc1cc(-c2cccc(C(F)(F)F)n2)cc2ncn(C)c12)[C@@H]1CCNC1.
What is the InChIKey of 1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole?
The InChIKey is COZYUNAHFQRBPM-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-12(13-6-7-24-10-13)28-17-9-14(8-16-19(17)27(2)11-25-16)15-4-3-5-18(26-15)20(21,22)23/h3-5,8-9,11-13,24H,6-7,10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole?
1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole has a molecular weight of 390.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole is sourced from PubChem (CID 135157650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).