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

C22H31F2N5O2 — CID 177194698

IUPAC1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(N)=O)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCNCC4)C3)cc2F)CC1
InChIInChI=1S/C22H31F2N5O2/c1-21(20(25)31)4-8-28(9-5-21)12-15-10-17(24)18(11-16(15)23)29-13-19(30)27-22(14-29)2-6-26-7-3-22/h10-11,26H,2-9,12-14H2,1H3,(H2,25,31)(H,27,30)
InChIKeyUFPPYZQTXOXGGQ-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.11
Rot. Bonds4

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

1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide (PubChem CID 177194698) has the molecular formula C22H31F2N5O2 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide
PubChem CID177194698
Molecular FormulaC22H31F2N5O2
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(N)=O)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCNCC4)C3)cc2F)CC1
InChIInChI=1S/C22H31F2N5O2/c1-21(20(25)31)4-8-28(9-5-21)12-15-10-17(24)18(11-16(15)23)29-13-19(30)27-22(14-29)2-6-26-7-3-22/h10-11,26H,2-9,12-14H2,1H3,(H2,25,31)(H,27,30)
InChIKeyUFPPYZQTXOXGGQ-UHFFFAOYSA-N
XLogP1.11
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide (CID 177194698) is 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide is CC1(C(N)=O)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCNCC4)C3)cc2F)CC1.
What is the InChIKey of 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide?
The InChIKey is UFPPYZQTXOXGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O2/c1-21(20(25)31)4-8-28(9-5-21)12-15-10-17(24)18(11-16(15)23)29-13-19(30)27-22(14-29)2-6-26-7-3-22/h10-11,26H,2-9,12-14H2,1H3,(H2,25,31)(H,27,30).
What are the key properties of 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide?
1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-difluoro-4-(2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl)phenyl]methyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 177194698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).