2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole

C21H22F3N3O — CID 91366096

IUPAC2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole
SMILESCn1c(C2=C(OCC3=CCCC=C3)C=NCC2)nc2c1CCC(C(F)(F)F)=C2
InChIInChI=1S/C21H22F3N3O/c1-27-18-8-7-15(21(22,23)24)11-17(18)26-20(27)16-9-10-25-12-19(16)28-13-14-5-3-2-4-6-14/h3,5-6,11-12H,2,4,7-10,13H2,1H3
InChIKeyIINDSYSMLJCYMK-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.79
Rot. Bonds4

About 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole

2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole (PubChem CID 91366096) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole.

Molecular Properties

Compound Name2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole
PubChem CID91366096
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole
SMILESCn1c(C2=C(OCC3=CCCC=C3)C=NCC2)nc2c1CCC(C(F)(F)F)=C2
InChIInChI=1S/C21H22F3N3O/c1-27-18-8-7-15(21(22,23)24)11-17(18)26-20(27)16-9-10-25-12-19(16)28-13-14-5-3-2-4-6-14/h3,5-6,11-12H,2,4,7-10,13H2,1H3
InChIKeyIINDSYSMLJCYMK-UHFFFAOYSA-N
XLogP4.79
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole?
The IUPAC name of 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole (CID 91366096) is 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole.
What is the SMILES notation for 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole?
The canonical SMILES for 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole is Cn1c(C2=C(OCC3=CCCC=C3)C=NCC2)nc2c1CCC(C(F)(F)F)=C2.
What is the InChIKey of 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole?
The InChIKey is IINDSYSMLJCYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-27-18-8-7-15(21(22,23)24)11-17(18)26-20(27)16-9-10-25-12-19(16)28-13-14-5-3-2-4-6-14/h3,5-6,11-12H,2,4,7-10,13H2,1H3.
What are the key properties of 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole?
2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole has a molecular weight of 389.42 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazole is sourced from PubChem (CID 91366096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).