butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate

C31H35FN4O6 — CID 175832265

IUPACbutyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2cc(-c3cc(C(=O)OC)cc(-c4ccc(NC(C)=O)c(F)c4)c3OC)ccn2)CC1
InChIInChI=1S/C31H35FN4O6/c1-5-6-15-42-31(39)36-13-11-35(12-14-36)28-19-22(9-10-33-28)25-17-23(30(38)41-4)16-24(29(25)40-3)21-7-8-27(26(32)18-21)34-20(2)37/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,34,37)
InChIKeyGBIMEVAFHHQEIN-UHFFFAOYSA-N
MW578.64 g/mol
LogP5.37
Rot. Bonds9

About butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate

butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 175832265) has the molecular formula C31H35FN4O6 and a molecular weight of 578.64 g/mol. Its IUPAC name is butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID175832265
Molecular FormulaC31H35FN4O6
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC Namebutyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2cc(-c3cc(C(=O)OC)cc(-c4ccc(NC(C)=O)c(F)c4)c3OC)ccn2)CC1
InChIInChI=1S/C31H35FN4O6/c1-5-6-15-42-31(39)36-13-11-35(12-14-36)28-19-22(9-10-33-28)25-17-23(30(38)41-4)16-24(29(25)40-3)21-7-8-27(26(32)18-21)34-20(2)37/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,34,37)
InChIKeyGBIMEVAFHHQEIN-UHFFFAOYSA-N
XLogP5.37
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 166166718
2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 11992422
ethyl 4-[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109174338
ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109174336
N-[4-[3-[2-[(3R)-3-amino-4-methylpiperidin-1-yl]-4-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide
CID 166166559
tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 166165996
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
CID 118164469
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
CID 166545921
ethyl 4-[6-(butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112855122
butyl aziridine-1-carboxylate
CID 12641
butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate
CID 134115334

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 175832265) is butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2cc(-c3cc(C(=O)OC)cc(-c4ccc(NC(C)=O)c(F)c4)c3OC)ccn2)CC1.
What is the InChIKey of butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GBIMEVAFHHQEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O6/c1-5-6-15-42-31(39)36-13-11-35(12-14-36)28-19-22(9-10-33-28)25-17-23(30(38)41-4)16-24(29(25)40-3)21-7-8-27(26(32)18-21)34-20(2)37/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,34,37).
What are the key properties of butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate?
butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 578.64 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 175832265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).