[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate

C33H39FN4O5 — CID 69176990

IUPAC[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate
SMILESCc1ccc(F)c(-c2ccccc2)c1C(O)(CCCOC(N)=O)C1CCCN(C(=O)c2ccc(CNCC(N)=O)cc2)C1
InChIInChI=1S/C33H39FN4O5/c1-22-10-15-27(34)29(24-7-3-2-4-8-24)30(22)33(42,16-6-18-43-32(36)41)26-9-5-17-38(21-26)31(40)25-13-11-23(12-14-25)19-37-20-28(35)39/h2-4,7-8,10-15,26,37,42H,5-6,9,16-21H2,1H3,(H2,35,39)(H2,36,41)
InChIKeyFRPQZUGCYXLTJY-UHFFFAOYSA-N
MW590.70 g/mol
LogP3.99
Rot. Bonds12

About [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate

[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate (PubChem CID 69176990) has the molecular formula C33H39FN4O5 and a molecular weight of 590.70 g/mol. Its IUPAC name is [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate.

Molecular Properties

Compound Name[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate
PubChem CID69176990
Molecular FormulaC33H39FN4O5
Molecular Weight590.70 g/mol
Exact Mass590.29
IUPAC Name[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate
SMILESCc1ccc(F)c(-c2ccccc2)c1C(O)(CCCOC(N)=O)C1CCCN(C(=O)c2ccc(CNCC(N)=O)cc2)C1
InChIInChI=1S/C33H39FN4O5/c1-22-10-15-27(34)29(24-7-3-2-4-8-24)30(22)33(42,16-6-18-43-32(36)41)26-9-5-17-38(21-26)31(40)25-13-11-23(12-14-25)19-37-20-28(35)39/h2-4,7-8,10-15,26,37,42H,5-6,9,16-21H2,1H3,(H2,35,39)(H2,36,41)
InChIKeyFRPQZUGCYXLTJY-UHFFFAOYSA-N
XLogP3.99
TPSA147.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate?
The IUPAC name of [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate (CID 69176990) is [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate.
What is the SMILES notation for [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate?
The canonical SMILES for [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate is Cc1ccc(F)c(-c2ccccc2)c1C(O)(CCCOC(N)=O)C1CCCN(C(=O)c2ccc(CNCC(N)=O)cc2)C1.
What is the InChIKey of [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate?
The InChIKey is FRPQZUGCYXLTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O5/c1-22-10-15-27(34)29(24-7-3-2-4-8-24)30(22)33(42,16-6-18-43-32(36)41)26-9-5-17-38(21-26)31(40)25-13-11-23(12-14-25)19-37-20-28(35)39/h2-4,7-8,10-15,26,37,42H,5-6,9,16-21H2,1H3,(H2,35,39)(H2,36,41).
What are the key properties of [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate?
[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate has a molecular weight of 590.70 g/mol, XLogP of 3.99, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-(3-fluoro-6-methyl-2-phenylphenyl)-4-hydroxybutyl] carbamate is sourced from PubChem (CID 69176990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).