tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C40H53FN2O8 — CID 68502065

IUPACtert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
SMILESCOCCCC(=O)CNc1ccc(F)cc1COC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C40H53FN2O8/c1-40(2,3)51-39(45)43-20-19-35(29-13-16-34(17-14-29)49-23-9-22-48-27-30-10-6-7-12-37(30)47-5)38(26-43)50-28-31-24-32(41)15-18-36(31)42-25-33(44)11-8-21-46-4/h6-7,10,12-18,24,35,38,42H,8-9,11,19-23,25-28H2,1-5H3
InChIKeyWAUQJCHTGZTLNP-UHFFFAOYSA-N
MW708.87 g/mol
LogP7.54
Rot. Bonds19

About tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 68502065) has the molecular formula C40H53FN2O8 and a molecular weight of 708.87 g/mol. Its IUPAC name is tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
PubChem CID68502065
Molecular FormulaC40H53FN2O8
Molecular Weight708.87 g/mol
Exact Mass708.38
IUPAC Nametert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
SMILESCOCCCC(=O)CNc1ccc(F)cc1COC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C40H53FN2O8/c1-40(2,3)51-39(45)43-20-19-35(29-13-16-34(17-14-29)49-23-9-22-48-27-30-10-6-7-12-37(30)47-5)38(26-43)50-28-31-24-32(41)15-18-36(31)42-25-33(44)11-8-21-46-4/h6-7,10,12-18,24,35,38,42H,8-9,11,19-23,25-28H2,1-5H3
InChIKeyWAUQJCHTGZTLNP-UHFFFAOYSA-N
XLogP7.54
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 68502065) is tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COCCCC(=O)CNc1ccc(F)cc1COC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1.
What is the InChIKey of tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is WAUQJCHTGZTLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53FN2O8/c1-40(2,3)51-39(45)43-20-19-35(29-13-16-34(17-14-29)49-23-9-22-48-27-30-10-6-7-12-37(30)47-5)38(26-43)50-28-31-24-32(41)15-18-36(31)42-25-33(44)11-8-21-46-4/h6-7,10,12-18,24,35,38,42H,8-9,11,19-23,25-28H2,1-5H3.
What are the key properties of tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 708.87 g/mol, XLogP of 7.54, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-fluoro-2-[(5-methoxy-2-oxopentyl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68502065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).