methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate

C15H16F3N3O3 — CID 95556081

IUPACmethyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N1CCO[C@H](C(F)(F)F)C1)n2C
InChIInChI=1S/C15H16F3N3O3/c1-20-11-4-3-9(13(22)23-2)7-10(11)19-14(20)21-5-6-24-12(8-21)15(16,17)18/h3-4,7,12H,5-6,8H2,1-2H3/t12-/m0/s1
InChIKeyBODRGZSTZYKPDO-LBPRGKRZSA-N
MW343.31 g/mol
LogP2.13
Rot. Bonds2

About methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate

methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate (PubChem CID 95556081) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate
PubChem CID95556081
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Namemethyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N1CCO[C@H](C(F)(F)F)C1)n2C
InChIInChI=1S/C15H16F3N3O3/c1-20-11-4-3-9(13(22)23-2)7-10(11)19-14(20)21-5-6-24-12(8-21)15(16,17)18/h3-4,7,12H,5-6,8H2,1-2H3/t12-/m0/s1
InChIKeyBODRGZSTZYKPDO-LBPRGKRZSA-N
XLogP2.13
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylate
CID 95543397
methyl 6-[(2R)-2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylate
CID 95543398
methyl 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-methylbenzimidazole-5-carboxylate;dihydrochloride
CID 154920576
methyl 2-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-methylbenzimidazole-5-carboxylate
CID 166618432
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 72939524
1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
CID 134705630
N-[[(2S)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205809
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205808
methyl 1-benzyl-2-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate
CID 10546679
(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)-thiomorpholin-4-ylmethanone
CID 72940609
2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
CID 134704013
methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate
CID 69401976

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate (CID 95556081) is methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(N1CCO[C@H](C(F)(F)F)C1)n2C.
What is the InChIKey of methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate?
The InChIKey is BODRGZSTZYKPDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-20-11-4-3-9(13(22)23-2)7-10(11)19-14(20)21-5-6-24-12(8-21)15(16,17)18/h3-4,7,12H,5-6,8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate?
methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate has a molecular weight of 343.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 95556081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).