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

C31H27FN4O4 — CID 58523192

IUPAC2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
SMILESO=C(Cn1nnc2ccccc21)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C31H27FN4O4/c32-24-12-16-26(17-13-24)40-25-14-10-22(11-15-25)18-30(37)28(21-39-20-23-6-2-1-3-7-23)33-31(38)19-36-29-9-5-4-8-27(29)34-35-36/h1-17,28H,18-21H2,(H,33,38)/t28-/m0/s1
InChIKeyRWLZYRQXTDIPRS-NDEPHWFRSA-N
MW538.58 g/mol
LogP4.88
Rot. Bonds12

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

2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide (PubChem CID 58523192) has the molecular formula C31H27FN4O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
PubChem CID58523192
Molecular FormulaC31H27FN4O4
Molecular Weight538.58 g/mol
Exact Mass538.20
IUPAC Name2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
SMILESO=C(Cn1nnc2ccccc21)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C31H27FN4O4/c32-24-12-16-26(17-13-24)40-25-14-10-22(11-15-25)18-30(37)28(21-39-20-23-6-2-1-3-7-23)33-31(38)19-36-29-9-5-4-8-27(29)34-35-36/h1-17,28H,18-21H2,(H,33,38)/t28-/m0/s1
InChIKeyRWLZYRQXTDIPRS-NDEPHWFRSA-N
XLogP4.88
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide
CID 58522892
N-[4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 58523220
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide
CID 58523198
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58523106
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
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523230
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
CID 58523151
2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009522
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
CID 67010172
2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523067
2-(2,5-dichlorophenyl)-N-[(2S)-3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523180
2-oxo-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-2-phenylacetamide
CID 58523214

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide (CID 58523192) is 2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide is O=C(Cn1nnc2ccccc21)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?
The InChIKey is RWLZYRQXTDIPRS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H27FN4O4/c32-24-12-16-26(17-13-24)40-25-14-10-22(11-15-25)18-30(37)28(21-39-20-23-6-2-1-3-7-23)33-31(38)19-36-29-9-5-4-8-27(29)34-35-36/h1-17,28H,18-21H2,(H,33,38)/t28-/m0/s1.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?
2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide has a molecular weight of 538.58 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide is sourced from PubChem (CID 58523192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).