4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide

C21H28F2N2O3 — CID 129347551

IUPAC4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide
SMILESO=C(N[C@H]1CCO[C@@]2(CCOC2)C1)N1CCC(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C21H28F2N2O3/c22-18-2-1-3-19(23)17(18)12-15-4-8-25(9-5-15)20(26)24-16-6-10-28-21(13-16)7-11-27-14-21/h1-3,15-16H,4-14H2,(H,24,26)/t16-,21-/m0/s1
InChIKeyJRXKBGWIVBYSRA-KKSFZXQISA-N
MW394.46 g/mol
LogP3.27
Rot. Bonds3

About 4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide

4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide (PubChem CID 129347551) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide
PubChem CID129347551
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Name4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide
SMILESO=C(N[C@H]1CCO[C@@]2(CCOC2)C1)N1CCC(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C21H28F2N2O3/c22-18-2-1-3-19(23)17(18)12-15-4-8-25(9-5-15)20(26)24-16-6-10-28-21(13-16)7-11-27-14-21/h1-3,15-16H,4-14H2,(H,24,26)/t16-,21-/m0/s1
InChIKeyJRXKBGWIVBYSRA-KKSFZXQISA-N
XLogP3.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 127731335
N-[(2-fluorophenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 71683332
2-N,6-N-bis(2,6-dioxaspiro[4.5]decan-9-yl)pyridine-2,6-dicarboxamide
CID 166196304
N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 129347531
N-(3-fluoro-2-methylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79895167
1-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-3-(3-phenylcyclobutyl)urea
CID 124887284
N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 81365301
4-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-N-phenylpiperidine-1-carboxamide
CID 70742226
N-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]-2,5-difluorobenzamide
CID 99972757
5-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 120695909
1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea
CID 97255707
2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 120695926

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide (CID 129347551) is 4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide is O=C(N[C@H]1CCO[C@@]2(CCOC2)C1)N1CCC(Cc2c(F)cccc2F)CC1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide?
The InChIKey is JRXKBGWIVBYSRA-KKSFZXQISA-N. The full InChI is InChI=1S/C21H28F2N2O3/c22-18-2-1-3-19(23)17(18)12-15-4-8-25(9-5-15)20(26)24-16-6-10-28-21(13-16)7-11-27-14-21/h1-3,15-16H,4-14H2,(H,24,26)/t16-,21-/m0/s1.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide?
4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide is sourced from PubChem (CID 129347551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).