N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C31H31FN4O3 — CID 93151716

IUPACN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(C[C@@H]3CCCO3)C(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C31H31FN4O3/c1-21-5-9-23(10-6-21)28-19-36(26-15-7-22(2)8-16-26)31(33-28)34-29(37)20-35(18-27-4-3-17-39-27)30(38)24-11-13-25(32)14-12-24/h5-16,19,27H,3-4,17-18,20H2,1-2H3,(H,33,34,37)/t27-/m0/s1
InChIKeyMWQQPCSKFLBMLU-MHZLTWQESA-N
MW526.61 g/mol
LogP5.56
Rot. Bonds8

About N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93151716) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID93151716
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC NameN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(C[C@@H]3CCCO3)C(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C31H31FN4O3/c1-21-5-9-23(10-6-21)28-19-36(26-15-7-22(2)8-16-26)31(33-28)34-29(37)20-35(18-27-4-3-17-39-27)30(38)24-11-13-25(32)14-12-24/h5-16,19,27H,3-4,17-18,20H2,1-2H3,(H,33,34,37)/t27-/m0/s1
InChIKeyMWQQPCSKFLBMLU-MHZLTWQESA-N
XLogP5.56
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98405667
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-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98418671
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-(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98437025
N-[2-[[1-(3-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93151678
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
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-ethyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 42828399
4-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide
CID 42829750
N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98438256

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93151716) is N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is Cc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(C[C@@H]3CCCO3)C(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is MWQQPCSKFLBMLU-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-21-5-9-23(10-6-21)28-19-36(26-15-7-22(2)8-16-26)31(33-28)34-29(37)20-35(18-27-4-3-17-39-27)30(38)24-11-13-25(32)14-12-24/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-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 526.61 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93151716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).