methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate

C17H18FN3O3 — CID 90640250

IUPACmethyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate
SMILESCOC(=O)C(NC(=O)C1CCc2nc[nH]c2C1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c1-24-17(23)15(10-2-5-12(18)6-3-10)21-16(22)11-4-7-13-14(8-11)20-9-19-13/h2-3,5-6,9,11,15H,4,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyOFBIAUHQYMMLIK-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate

methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate (PubChem CID 90640250) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate
PubChem CID90640250
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Namemethyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate
SMILESCOC(=O)C(NC(=O)C1CCc2nc[nH]c2C1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c1-24-17(23)15(10-2-5-12(18)6-3-10)21-16(22)11-4-7-13-14(8-11)20-9-19-13/h2-3,5-6,9,11,15H,4,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyOFBIAUHQYMMLIK-UHFFFAOYSA-N
XLogP1.68
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate with MolForge

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Related Compounds

methyl 2-(4-fluorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate
CID 90640655
methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate
CID 90640248
methyl 2-(cyclopropanecarbonylamino)-2-(4-fluorophenyl)acetate
CID 130277314
(5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100660213
methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate
CID 90640656
(5S)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 10683521
N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90639994
N-cyclohexyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640002
(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662860
methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate
CID 124884147
N-(4-hydroxycyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 121167007
N-butyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90639977

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate?
The IUPAC name of methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate (CID 90640250) is methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate is COC(=O)C(NC(=O)C1CCc2nc[nH]c2C1)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate?
The InChIKey is OFBIAUHQYMMLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-24-17(23)15(10-2-5-12(18)6-3-10)21-16(22)11-4-7-13-14(8-11)20-9-19-13/h2-3,5-6,9,11,15H,4,7-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate?
methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate has a molecular weight of 331.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate is sourced from PubChem (CID 90640250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).