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

C29H29FN4O4 — CID 58523007

IUPACN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)(C(=O)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1)n1cncn1
InChIInChI=1S/C29H29FN4O4/c1-29(2,34-20-31-19-32-34)28(36)33-26(18-37-17-22-6-4-3-5-7-22)27(35)16-21-8-12-24(13-9-21)38-25-14-10-23(30)11-15-25/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,36)/t26-/m0/s1
InChIKeyXNWXXEPETOCZBE-SANMLTNESA-N
MW516.57 g/mol
LogP4.46
Rot. Bonds12

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

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 58523007) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID58523007
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)(C(=O)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1)n1cncn1
InChIInChI=1S/C29H29FN4O4/c1-29(2,34-20-31-19-32-34)28(36)33-26(18-37-17-22-6-4-3-5-7-22)27(35)16-21-8-12-24(13-9-21)38-25-14-10-23(30)11-15-25/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,36)/t26-/m0/s1
InChIKeyXNWXXEPETOCZBE-SANMLTNESA-N
XLogP4.46
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.46
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide (CID 58523007) is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide is CC(C)(C(=O)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1)n1cncn1.
What is the InChIKey of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is XNWXXEPETOCZBE-SANMLTNESA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-29(2,34-20-31-19-32-34)28(36)33-26(18-37-17-22-6-4-3-5-7-22)27(35)16-21-8-12-24(13-9-21)38-25-14-10-23(30)11-15-25/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,36)/t26-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 516.57 g/mol, XLogP of 4.46, 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-methyl-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 58523007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).