N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide

C28H25ClFN3O4 — CID 58522968

IUPACN-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](COCc1ccc(F)cc1)C(=O)Cc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H25ClFN3O4/c29-21-5-11-25(12-6-21)37-24-9-3-19(4-10-24)13-27(34)26(33-28(35)14-23-15-31-18-32-23)17-36-16-20-1-7-22(30)8-2-20/h1-12,15,18,26H,13-14,16-17H2,(H,31,32)(H,33,35)/t26-/m0/s1
InChIKeyILTOWXOPQAPGOS-SANMLTNESA-N
MW521.98 g/mol
LogP5.05
Rot. Bonds12

About N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide

N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide (PubChem CID 58522968) has the molecular formula C28H25ClFN3O4 and a molecular weight of 521.98 g/mol. Its IUPAC name is N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
PubChem CID58522968
Molecular FormulaC28H25ClFN3O4
Molecular Weight521.98 g/mol
Exact Mass521.15
IUPAC NameN-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](COCc1ccc(F)cc1)C(=O)Cc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H25ClFN3O4/c29-21-5-11-25(12-6-21)37-24-9-3-19(4-10-24)13-27(34)26(33-28(35)14-23-15-31-18-32-23)17-36-16-20-1-7-22(30)8-2-20/h1-12,15,18,26H,13-14,16-17H2,(H,31,32)(H,33,35)/t26-/m0/s1
InChIKeyILTOWXOPQAPGOS-SANMLTNESA-N
XLogP5.05
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58523106
N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
CID 58522903
N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 174636588
N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 67010623
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide
CID 58523198
N-[1-[6-(4-fluorophenoxy)-1H-benzimidazol-2-yl]-2-phenylmethoxyethyl]-2-(1H-imidazol-5-yl)acetamide
CID 67010241
2-(2,5-dichlorophenyl)-N-[(2S)-3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523180
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009447
N-[4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 58523220
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
CID 58523123
2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-[4-(1,3-thiazol-2-yloxy)phenyl]propanamide
CID 67010843
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide
CID 58522892

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?
The IUPAC name of N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide (CID 58522968) is N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide.
What is the SMILES notation for N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?
The canonical SMILES for N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide is O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccc(F)cc1)C(=O)Cc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?
The InChIKey is ILTOWXOPQAPGOS-SANMLTNESA-N. The full InChI is InChI=1S/C28H25ClFN3O4/c29-21-5-11-25(12-6-21)37-24-9-3-19(4-10-24)13-27(34)26(33-28(35)14-23-15-31-18-32-23)17-36-16-20-1-7-22(30)8-2-20/h1-12,15,18,26H,13-14,16-17H2,(H,31,32)(H,33,35)/t26-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?
N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide has a molecular weight of 521.98 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide is sourced from PubChem (CID 58522968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).