5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one

C27H30F2N2O2 — CID 150822138

IUPAC5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C(c2ccc(F)c(F)c2)CN1
InChIInChI=1S/C27H30F2N2O2/c28-22-9-8-19(16-23(22)29)21-18-30-24(32)17-26(21)12-14-31(15-13-26)25(33)27(10-4-5-11-27)20-6-2-1-3-7-20/h1-3,6-9,16,21H,4-5,10-15,17-18H2,(H,30,32)
InChIKeyKKDVKRMYAKANQM-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.69
Rot. Bonds3

About 5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one

5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 150822138) has the molecular formula C27H30F2N2O2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID150822138
Molecular FormulaC27H30F2N2O2
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C(c2ccc(F)c(F)c2)CN1
InChIInChI=1S/C27H30F2N2O2/c28-22-9-8-19(16-23(22)29)21-18-30-24(32)17-26(21)12-14-31(15-13-26)25(33)27(10-4-5-11-27)20-6-2-1-3-7-20/h1-3,6-9,16,21H,4-5,10-15,17-18H2,(H,30,32)
InChIKeyKKDVKRMYAKANQM-UHFFFAOYSA-N
XLogP4.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-fluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 132772424
(5R)-9-[1-(3-bromophenyl)cyclopentanecarbonyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one
CID 151941208
5-(3-fluorophenyl)-9-(1-phenylcyclopent-3-ene-1-carbonyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150941837
(5R)-5-(3,4-difluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150207897
(1-phenylcyclopentyl)-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 151183103
(5R)-5-(4-fluoro-3-methylphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151623925
(5R)-5-phenyl-9-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150878767
(5R)-5-phenyl-9-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150878766
(5R)-9-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one
CID 151304861
(5R)-5-(4-fluorophenyl)-9-[(2S)-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150087990
6-[1-(3-fluorophenyl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174632
cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 68771397

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one (CID 150822138) is 5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one is O=C1CC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C(c2ccc(F)c(F)c2)CN1.
What is the InChIKey of 5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is KKDVKRMYAKANQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O2/c28-22-9-8-19(16-23(22)29)21-18-30-24(32)17-26(21)12-14-31(15-13-26)25(33)27(10-4-5-11-27)20-6-2-1-3-7-20/h1-3,6-9,16,21H,4-5,10-15,17-18H2,(H,30,32).
What are the key properties of 5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one?
5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 452.55 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 150822138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).