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

C27H25FN4O4 — CID 58523046

IUPACN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O4/c28-22-8-12-24(13-9-22)36-23-10-6-20(7-11-23)14-26(33)25(17-35-16-21-4-2-1-3-5-21)31-27(34)15-32-19-29-18-30-32/h1-13,18-19,25H,14-17H2,(H,31,34)/t25-/m0/s1
InChIKeyZWJCOIVNXLFMFX-VWLOTQADSA-N
MW488.52 g/mol
LogP3.72
Rot. Bonds12

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

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 58523046) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID58523046
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O4/c28-22-8-12-24(13-9-22)36-23-10-6-20(7-11-23)14-26(33)25(17-35-16-21-4-2-1-3-5-21)31-27(34)15-32-19-29-18-30-32/h1-13,18-19,25H,14-17H2,(H,31,34)/t25-/m0/s1
InChIKeyZWJCOIVNXLFMFX-VWLOTQADSA-N
XLogP3.72
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51077253
(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 164634664
N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide
CID 10205191
N-[(2R)-1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide
CID 53241559
benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate
CID 58522893
1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522902
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58522904
N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 58522906
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]ethanone
CID 58522922
1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522925
1-[(2S)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522937
1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522940

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide (CID 58523046) is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)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-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is ZWJCOIVNXLFMFX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25FN4O4/c28-22-8-12-24(13-9-22)36-23-10-6-20(7-11-23)14-26(33)25(17-35-16-21-4-2-1-3-5-21)31-27(34)15-32-19-29-18-30-32/h1-13,18-19,25H,14-17H2,(H,31,34)/t25-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 488.52 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 58523046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).