ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate

C24H34F2N4O3 — CID 177194560

IUPACethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCNCC4)C3)cc2F)CC1
InChIInChI=1S/C24H34F2N4O3/c1-3-33-22(32)23(2)6-10-29(11-7-23)14-17-12-19(26)20(13-18(17)25)30-15-21(31)28-24(16-30)4-8-27-9-5-24/h12-13,27H,3-11,14-16H2,1-2H3,(H,28,31)
InChIKeyNZPNBKUXADNPRA-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.19
Rot. Bonds5

About ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate

ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate (PubChem CID 177194560) has the molecular formula C24H34F2N4O3 and a molecular weight of 464.56 g/mol. Its IUPAC name is ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate
PubChem CID177194560
Molecular FormulaC24H34F2N4O3
Molecular Weight464.56 g/mol
Exact Mass464.26
IUPAC Nameethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCNCC4)C3)cc2F)CC1
InChIInChI=1S/C24H34F2N4O3/c1-3-33-22(32)23(2)6-10-29(11-7-23)14-17-12-19(26)20(13-18(17)25)30-15-21(31)28-24(16-30)4-8-27-9-5-24/h12-13,27H,3-11,14-16H2,1-2H3,(H,28,31)
InChIKeyNZPNBKUXADNPRA-UHFFFAOYSA-N
XLogP2.19
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate (CID 177194560) is ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCNCC4)C3)cc2F)CC1.
What is the InChIKey of ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is NZPNBKUXADNPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N4O3/c1-3-33-22(32)23(2)6-10-29(11-7-23)14-17-12-19(26)20(13-18(17)25)30-15-21(31)28-24(16-30)4-8-27-9-5-24/h12-13,27H,3-11,14-16H2,1-2H3,(H,28,31).
What are the key properties of ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 177194560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).