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

C31H31FN4O5 — CID 98418671

IUPACN-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C31H31FN4O5/c1-39-27-15-14-24(17-28(27)40-2)36-19-26(21-7-4-3-5-8-21)33-31(36)34-29(37)20-35(18-25-9-6-16-41-25)30(38)22-10-12-23(32)13-11-22/h3-5,7-8,10-15,17,19,25H,6,9,16,18,20H2,1-2H3,(H,33,34,37)/t25-/m0/s1
InChIKeyLRZHZIABIBEPAG-VWLOTQADSA-N
MW558.61 g/mol
LogP4.96
Rot. Bonds10

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

N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98418671) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID98418671
Molecular FormulaC31H31FN4O5
Molecular Weight558.61 g/mol
Exact Mass558.23
IUPAC NameN-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C31H31FN4O5/c1-39-27-15-14-24(17-28(27)40-2)36-19-26(21-7-4-3-5-8-21)33-31(36)34-29(37)20-35(18-25-9-6-16-41-25)30(38)22-10-12-23(32)13-11-22/h3-5,7-8,10-15,17,19,25H,6,9,16,18,20H2,1-2H3,(H,33,34,37)/t25-/m0/s1
InChIKeyLRZHZIABIBEPAG-VWLOTQADSA-N
XLogP4.96
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98418681
4-fluoro-N-[2-[[1-(3-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827282
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-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93151653
N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93151716
N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98432331
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-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98431956
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-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 98418798
4-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98405658

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98418671) is N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is LRZHZIABIBEPAG-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-39-27-15-14-24(17-28(27)40-2)36-19-26(21-7-4-3-5-8-21)33-31(36)34-29(37)20-35(18-25-9-6-16-41-25)30(38)22-10-12-23(32)13-11-22/h3-5,7-8,10-15,17,19,25H,6,9,16,18,20H2,1-2H3,(H,33,34,37)/t25-/m0/s1.
What are the key properties of N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 558.61 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98418671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).