N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide

C29H26FN3O4 — CID 58523198

IUPACN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide
SMILESO=C(Cc1cnccn1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN3O4/c30-23-8-12-26(13-9-23)37-25-10-6-21(7-11-25)16-28(34)27(20-36-19-22-4-2-1-3-5-22)33-29(35)17-24-18-31-14-15-32-24/h1-15,18,27H,16-17,19-20H2,(H,33,35)/t27-/m0/s1
InChIKeyFHRQOVHORFRJBL-MHZLTWQESA-N
MW499.54 g/mol
LogP4.46
Rot. Bonds12

About N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide (PubChem CID 58523198) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide
PubChem CID58523198
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide
SMILESO=C(Cc1cnccn1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN3O4/c30-23-8-12-26(13-9-23)37-25-10-6-21(7-11-25)16-28(34)27(20-36-19-22-4-2-1-3-5-22)33-29(35)17-24-18-31-14-15-32-24/h1-15,18,27H,16-17,19-20H2,(H,33,35)/t27-/m0/s1
InChIKeyFHRQOVHORFRJBL-MHZLTWQESA-N
XLogP4.46
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 58523220
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523230
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide
CID 58522892
2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
CID 58523192
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
CID 58523151
N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
CID 58522968
2-oxo-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-2-phenylacetamide
CID 58523214
2-(2,5-dichlorophenyl)-N-[(2S)-3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523180
2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523067
2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide
CID 58523019

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide?
The IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide (CID 58523198) is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide.
What is the SMILES notation for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide?
The canonical SMILES for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide is O=C(Cc1cnccn1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide?
The InChIKey is FHRQOVHORFRJBL-MHZLTWQESA-N. The full InChI is InChI=1S/C29H26FN3O4/c30-23-8-12-26(13-9-23)37-25-10-6-21(7-11-25)16-28(34)27(20-36-19-22-4-2-1-3-5-22)33-29(35)17-24-18-31-14-15-32-24/h1-15,18,27H,16-17,19-20H2,(H,33,35)/t27-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide?
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide has a molecular weight of 499.54 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide is sourced from PubChem (CID 58523198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).