N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C31H31FN4O4 — CID 98431956

IUPACN-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)N(CC(=O)Nc2nc(-c3ccccc3)cn2-c2ccc(C)c(F)c2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C31H31FN4O4/c1-21-13-14-24(17-27(21)32)36-19-28(22-8-4-3-5-9-22)33-31(36)34-29(37)20-35(18-26-12-7-15-40-26)30(38)23-10-6-11-25(16-23)39-2/h3-6,8-11,13-14,16-17,19,26H,7,12,15,18,20H2,1-2H3,(H,33,34,37)/t26-/m0/s1
InChIKeyGCZBBZISTCDFGB-SANMLTNESA-N
MW542.61 g/mol
LogP5.26
Rot. Bonds9

About N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98431956) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID98431956
Molecular FormulaC31H31FN4O4
Molecular Weight542.61 g/mol
Exact Mass542.23
IUPAC NameN-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)N(CC(=O)Nc2nc(-c3ccccc3)cn2-c2ccc(C)c(F)c2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C31H31FN4O4/c1-21-13-14-24(17-27(21)32)36-19-28(22-8-4-3-5-9-22)33-31(36)34-29(37)20-35(18-26-12-7-15-40-26)30(38)23-10-6-11-25(16-23)39-2/h3-6,8-11,13-14,16-17,19,26H,7,12,15,18,20H2,1-2H3,(H,33,34,37)/t26-/m0/s1
InChIKeyGCZBBZISTCDFGB-SANMLTNESA-N
XLogP5.26
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[1-(3-ethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98440219
3-methoxy-N-[2-[[4-(4-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42828152
N-[2-[[4-(4-chlorophenyl)-1-(3-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98418796
N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 98418798
N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 42828474
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98385589
N-[2-[[1-(3-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93151678
N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98405667
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98438256
N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98418671
4-fluoro-N-[2-[[1-(3-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827282
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98441779

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98431956) is N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1cccc(C(=O)N(CC(=O)Nc2nc(-c3ccccc3)cn2-c2ccc(C)c(F)c2)C[C@@H]2CCCO2)c1.
What is the InChIKey of N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is GCZBBZISTCDFGB-SANMLTNESA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-21-13-14-24(17-27(21)32)36-19-28(22-8-4-3-5-9-22)33-31(36)34-29(37)20-35(18-26-12-7-15-40-26)30(38)23-10-6-11-25(16-23)39-2/h3-6,8-11,13-14,16-17,19,26H,7,12,15,18,20H2,1-2H3,(H,33,34,37)/t26-/m0/s1.
What are the key properties of N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 542.61 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98431956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).