N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide

C27H24F2N4O4 — CID 58523197

IUPACN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N[C@@H](COCc1ccc(F)cc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H24F2N4O4/c28-21-5-1-20(2-6-21)15-36-16-25(32-27(35)14-33-18-30-17-31-33)26(34)13-19-3-9-23(10-4-19)37-24-11-7-22(29)8-12-24/h1-12,17-18,25H,13-16H2,(H,32,35)/t25-/m0/s1
InChIKeyKHNVDSZLDMIEBI-VWLOTQADSA-N
MW506.51 g/mol
LogP3.86
Rot. Bonds12

About N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 58523197) has the molecular formula C27H24F2N4O4 and a molecular weight of 506.51 g/mol. Its IUPAC name is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID58523197
Molecular FormulaC27H24F2N4O4
Molecular Weight506.51 g/mol
Exact Mass506.18
IUPAC NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N[C@@H](COCc1ccc(F)cc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H24F2N4O4/c28-21-5-1-20(2-6-21)15-36-16-25(32-27(35)14-33-18-30-17-31-33)26(34)13-19-3-9-23(10-4-19)37-24-11-7-22(29)8-12-24/h1-12,17-18,25H,13-16H2,(H,32,35)/t25-/m0/s1
InChIKeyKHNVDSZLDMIEBI-VWLOTQADSA-N
XLogP3.86
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.86
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
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
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone
CID 58522941
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-[[2-(trifluoromethoxy)phenyl]methoxy]butan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 58522951

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide (CID 58523197) is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)N[C@@H](COCc1ccc(F)cc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is KHNVDSZLDMIEBI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24F2N4O4/c28-21-5-1-20(2-6-21)15-36-16-25(32-27(35)14-33-18-30-17-31-33)26(34)13-19-3-9-23(10-4-19)37-24-11-7-22(29)8-12-24/h1-12,17-18,25H,13-16H2,(H,32,35)/t25-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 506.51 g/mol, XLogP of 3.86, 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]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 58523197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).