3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide

C26H31FN4O4 — CID 42437199

IUPAC3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide
SMILESCCCN(C[C@@H]1CCCO1)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12
InChIInChI=1S/C26H31FN4O4/c1-3-10-30(15-21-5-4-11-35-21)26(33)22-12-20(29-24(32)16-34-2)13-23-25(22)31(17-28-23)14-18-6-8-19(27)9-7-18/h6-9,12-13,17,21H,3-5,10-11,14-16H2,1-2H3,(H,29,32)/t21-/m0/s1
InChIKeyQQXBGAFGUXQZPT-NRFANRHFSA-N
MW482.56 g/mol
LogP3.84
Rot. Bonds10

About 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide

3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide (PubChem CID 42437199) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide
PubChem CID42437199
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide
SMILESCCCN(C[C@@H]1CCCO1)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12
InChIInChI=1S/C26H31FN4O4/c1-3-10-30(15-21-5-4-11-35-21)26(33)22-12-20(29-24(32)16-34-2)13-23-25(22)31(17-28-23)14-18-6-8-19(27)9-7-18/h6-9,12-13,17,21H,3-5,10-11,14-16H2,1-2H3,(H,29,32)/t21-/m0/s1
InChIKeyQQXBGAFGUXQZPT-NRFANRHFSA-N
XLogP3.84
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
CID 42171566
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide
CID 45186224
2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide
CID 42164981
N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide
CID 86812984
N-[(1-benzylimidazol-2-yl)methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
CID 24712506
2-(4-fluorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 51502642
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 51895882
N-ethyl-1-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-carboxamide
CID 94489794
N-[4-chloro-3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]phenyl]-2-methoxyacetamide
CID 118794344
2,6-dichloro-5-fluoro-N-[(3-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 99804168
N-ethyl-2,3-difluoro-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
CID 114985398
3-[(7-fluoro-2-methylquinoline-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209718

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide (CID 42437199) is 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide is CCCN(C[C@@H]1CCCO1)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide?
The InChIKey is QQXBGAFGUXQZPT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-3-10-30(15-21-5-4-11-35-21)26(33)22-12-20(29-24(32)16-34-2)13-23-25(22)31(17-28-23)14-18-6-8-19(27)9-7-18/h6-9,12-13,17,21H,3-5,10-11,14-16H2,1-2H3,(H,29,32)/t21-/m0/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide?
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 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-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide is sourced from PubChem (CID 42437199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).