3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide

C26H30FN5O4 — CID 45186224

IUPAC3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide
SMILESCOCC(=O)Nc1cc(C(=O)N(CC2CCC(=O)N2)C(C)C)c2c(c1)ncn2Cc1ccc(F)cc1
InChIInChI=1S/C26H30FN5O4/c1-16(2)32(13-19-8-9-23(33)29-19)26(35)21-10-20(30-24(34)14-36-3)11-22-25(21)31(15-28-22)12-17-4-6-18(27)7-5-17/h4-7,10-11,15-16,19H,8-9,12-14H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyDZOVFMHGZPPZJJ-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.94
Rot. Bonds9

About 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide

3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide (PubChem CID 45186224) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide
PubChem CID45186224
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide
SMILESCOCC(=O)Nc1cc(C(=O)N(CC2CCC(=O)N2)C(C)C)c2c(c1)ncn2Cc1ccc(F)cc1
InChIInChI=1S/C26H30FN5O4/c1-16(2)32(13-19-8-9-23(33)29-19)26(35)21-10-20(30-24(34)14-36-3)11-22-25(21)31(15-28-22)12-17-4-6-18(27)7-5-17/h4-7,10-11,15-16,19H,8-9,12-14H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyDZOVFMHGZPPZJJ-UHFFFAOYSA-N
XLogP2.94
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
CID 42170685
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide
CID 42437199
N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
CID 42171566
7-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-1-(2-phenylethyl)-N-propan-2-ylbenzimidazole-5-carboxamide
CID 45175032
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide
CID 42432065
ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate
CID 45216934
2-(5-fluoro-2-methylphenyl)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-ylacetamide
CID 95194175
N-[1-[(4-fluorophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-2-methoxyacetamide
CID 6488633
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)benzimidazole-4-carboxamide
CID 26276093
6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)-N-(2-pyridin-3-yloxypropyl)benzimidazole-4-carboxamide
CID 45183711
N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121144
N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yl-3-(1H-pyrazol-4-yl)benzamide
CID 95226268

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide (CID 45186224) is 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide is COCC(=O)Nc1cc(C(=O)N(CC2CCC(=O)N2)C(C)C)c2c(c1)ncn2Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide?
The InChIKey is DZOVFMHGZPPZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-16(2)32(13-19-8-9-23(33)29-19)26(35)21-10-20(30-24(34)14-36-3)11-22-25(21)31(15-28-22)12-17-4-6-18(27)7-5-17/h4-7,10-11,15-16,19H,8-9,12-14H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide?
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide is sourced from PubChem (CID 45186224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).