N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C31H31FN4O4 — CID 98432331

IUPACN-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(-c2cn(-c3ccc(F)cc3)c(NC(=O)CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C31H31FN4O4/c1-21-5-7-23(8-6-21)30(38)35(18-27-4-3-17-40-27)20-29(37)34-31-33-28(22-9-15-26(39-2)16-10-22)19-36(31)25-13-11-24(32)12-14-25/h5-16,19,27H,3-4,17-18,20H2,1-2H3,(H,33,34,37)/t27-/m0/s1
InChIKeyLWMDGYULNOSMHN-MHZLTWQESA-N
MW542.61 g/mol
LogP5.26
Rot. Bonds9

About N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98432331) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID98432331
Molecular FormulaC31H31FN4O4
Molecular Weight542.61 g/mol
Exact Mass542.23
IUPAC NameN-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(-c2cn(-c3ccc(F)cc3)c(NC(=O)CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C31H31FN4O4/c1-21-5-7-23(8-6-21)30(38)35(18-27-4-3-17-40-27)20-29(37)34-31-33-28(22-9-15-26(39-2)16-10-22)19-36(31)25-13-11-24(32)12-14-25/h5-16,19,27H,3-4,17-18,20H2,1-2H3,(H,33,34,37)/t27-/m0/s1
InChIKeyLWMDGYULNOSMHN-MHZLTWQESA-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-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93151716
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
3-methoxy-N-[2-[[4-(4-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42828152
N-ethyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 42828399
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
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
N-[2-[[1,4-bis(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93153009
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-[1,4-bis(4-methoxyphenyl)imidazol-2-yl]-2-[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 93153743
4-chloro-N-(cyclopropylmethyl)-N-[2-[[4-(4-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]benzamide
CID 42828159
N-[2-[[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
CID 46146458

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 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) is N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccc(-c2cn(-c3ccc(F)cc3)c(NC(=O)CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is LWMDGYULNOSMHN-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-21-5-7-23(8-6-21)30(38)35(18-27-4-3-17-40-27)20-29(37)34-31-33-28(22-9-15-26(39-2)16-10-22)19-36(31)25-13-11-24(32)12-14-25/h5-16,19,27H,3-4,17-18,20H2,1-2H3,(H,33,34,37)/t27-/m0/s1.
What are the key properties of N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-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-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98432331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).