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

C28H24F4N4O5 — CID 58522951

IUPACN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-[[2-(trifluoromethoxy)phenyl]methoxy]butan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N[C@@H](COCc1ccccc1OC(F)(F)F)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C28H24F4N4O5/c29-21-7-11-23(12-8-21)40-22-9-5-19(6-10-22)13-25(37)24(35-27(38)14-36-18-33-17-34-36)16-39-15-20-3-1-2-4-26(20)41-28(30,31)32/h1-12,17-18,24H,13-16H2,(H,35,38)/t24-/m0/s1
InChIKeyJLUGUZIEXDBYRW-DEOSSOPVSA-N
MW572.52 g/mol
LogP4.62
Rot. Bonds13

About 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

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 (PubChem CID 58522951) has the molecular formula C28H24F4N4O5 and a molecular weight of 572.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-[[2-(trifluoromethoxy)phenyl]methoxy]butan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID58522951
Molecular FormulaC28H24F4N4O5
Molecular Weight572.52 g/mol
Exact Mass572.17
IUPAC NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-[[2-(trifluoromethoxy)phenyl]methoxy]butan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N[C@@H](COCc1ccccc1OC(F)(F)F)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C28H24F4N4O5/c29-21-7-11-23(12-8-21)40-22-9-5-19(6-10-22)13-25(37)24(35-27(38)14-36-18-33-17-34-36)16-39-15-20-3-1-2-4-26(20)41-28(30,31)32/h1-12,17-18,24H,13-16H2,(H,35,38)/t24-/m0/s1
InChIKeyJLUGUZIEXDBYRW-DEOSSOPVSA-N
XLogP4.62
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
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,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
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58522957
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
CID 58522960
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58522973
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58522989

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1cncn1)N[C@@H](COCc1ccccc1OC(F)(F)F)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is JLUGUZIEXDBYRW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24F4N4O5/c29-21-7-11-23(12-8-21)40-22-9-5-19(6-10-22)13-25(37)24(35-27(38)14-36-18-33-17-34-36)16-39-15-20-3-1-2-4-26(20)41-28(30,31)32/h1-12,17-18,24H,13-16H2,(H,35,38)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 572.52 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58522951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).