N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide

C21H26F2N4O2 — CID 45165640

IUPACN-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCC2CCC3(CCN(Cc4cc(F)cc(F)c4)CC3)O2)n1
InChIInChI=1S/C21H26F2N4O2/c1-26-7-3-19(25-26)20(28)24-13-18-2-4-21(29-18)5-8-27(9-6-21)14-15-10-16(22)12-17(23)11-15/h3,7,10-12,18H,2,4-6,8-9,13-14H2,1H3,(H,24,28)
InChIKeyKBHYJODEKKVGRF-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.64
Rot. Bonds5

About N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide

N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 45165640) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide
PubChem CID45165640
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC NameN-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCC2CCC3(CCN(Cc4cc(F)cc(F)c4)CC3)O2)n1
InChIInChI=1S/C21H26F2N4O2/c1-26-7-3-19(25-26)20(28)24-13-18-2-4-21(29-18)5-8-27(9-6-21)14-15-10-16(22)12-17(23)11-15/h3,7,10-12,18H,2,4-6,8-9,13-14H2,1H3,(H,24,28)
InChIKeyKBHYJODEKKVGRF-UHFFFAOYSA-N
XLogP2.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide (CID 45165640) is N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NCC2CCC3(CCN(Cc4cc(F)cc(F)c4)CC3)O2)n1.
What is the InChIKey of N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is KBHYJODEKKVGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-26-7-3-19(25-26)20(28)24-13-18-2-4-21(29-18)5-8-27(9-6-21)14-15-10-16(22)12-17(23)11-15/h3,7,10-12,18H,2,4-6,8-9,13-14H2,1H3,(H,24,28).
What are the key properties of N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide?
N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 45165640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).