benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate

C30H30FN5O5 — CID 58522893

IUPACbenzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate
SMILESO=C(Cn1cncn1)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FN5O5/c31-24-10-14-26(15-11-24)41-25-12-8-22(9-13-25)17-28(37)27(35-29(38)18-36-21-32-20-34-36)7-4-16-33-30(39)40-19-23-5-2-1-3-6-23/h1-3,5-6,8-15,20-21,27H,4,7,16-19H2,(H,33,39)(H,35,38)/t27-/m0/s1
InChIKeyZEEXQTPTLPRCTB-MHZLTWQESA-N
MW559.60 g/mol
LogP4.21
Rot. Bonds14

About benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate

benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate (PubChem CID 58522893) has the molecular formula C30H30FN5O5 and a molecular weight of 559.60 g/mol. Its IUPAC name is benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate
PubChem CID58522893
Molecular FormulaC30H30FN5O5
Molecular Weight559.60 g/mol
Exact Mass559.22
IUPAC Namebenzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate
SMILESO=C(Cn1cncn1)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FN5O5/c31-24-10-14-26(15-11-24)41-25-12-8-22(9-13-25)17-28(37)27(35-29(38)18-36-21-32-20-34-36)7-4-16-33-30(39)40-19-23-5-2-1-3-6-23/h1-3,5-6,8-15,20-21,27H,4,7,16-19H2,(H,33,39)(H,35,38)/t27-/m0/s1
InChIKeyZEEXQTPTLPRCTB-MHZLTWQESA-N
XLogP4.21
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one
CID 21023758
N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide
CID 21023765
tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate
CID 21023785
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)-1-[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]-4-benzylpyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522914
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate?
The IUPAC name of benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate (CID 58522893) is benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate is O=C(Cn1cncn1)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate?
The InChIKey is ZEEXQTPTLPRCTB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30FN5O5/c31-24-10-14-26(15-11-24)41-25-12-8-22(9-13-25)17-28(37)27(35-29(38)18-36-21-32-20-34-36)7-4-16-33-30(39)40-19-23-5-2-1-3-6-23/h1-3,5-6,8-15,20-21,27H,4,7,16-19H2,(H,33,39)(H,35,38)/t27-/m0/s1.
What are the key properties of benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate?
benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate has a molecular weight of 559.60 g/mol, XLogP of 4.21, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate is sourced from PubChem (CID 58522893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).