(5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

C20H27F2N3O2 — CID 26315460

IUPAC(5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
SMILESCCCCNC(=O)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C20H27F2N3O2/c1-2-3-9-23-19(27)25-11-8-20(14-25)7-4-10-24(18(20)26)13-15-5-6-16(21)17(22)12-15/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyUFZHOJFSZYIUHB-FQEVSTJZSA-N
MW379.45 g/mol
LogP3.29
Rot. Bonds5

About (5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

(5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide (PubChem CID 26315460) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is (5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
PubChem CID26315460
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Name(5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
SMILESCCCCNC(=O)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C20H27F2N3O2/c1-2-3-9-23-19(27)25-11-8-20(14-25)7-4-10-24(18(20)26)13-15-5-6-16(21)17(22)12-15/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyUFZHOJFSZYIUHB-FQEVSTJZSA-N
XLogP3.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-7-[(3,4-difluorophenyl)methyl]-6-oxo-N-prop-2-enyl-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 42401902
N-butyl-7-[(3-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 45212624
(5R)-7-[(3,4-difluorophenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25459558
(5R)-2-(cyclobutanecarbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25283016
(5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 42214003
7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45200848
(5R)-7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25284014
2-cyclopentyl-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45214580
2-[2-(diethylamino)acetyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56905387
N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
CID 95190755
(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-N-propan-2-yl-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 26412671
(5S)-7-[(3-methoxyphenyl)methyl]-6-oxo-N-prop-2-enyl-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 26320528

Frequently Asked Questions

What is the IUPAC name of (5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide?
The IUPAC name of (5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide (CID 26315460) is (5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for (5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for (5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide is CCCCNC(=O)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1.
What is the InChIKey of (5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide?
The InChIKey is UFZHOJFSZYIUHB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-2-3-9-23-19(27)25-11-8-20(14-25)7-4-10-24(18(20)26)13-15-5-6-16(21)17(22)12-15/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,23,27)/t20-/m0/s1.
What are the key properties of (5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide?
(5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide has a molecular weight of 379.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 26315460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).