4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one

C26H31F2N5O — CID 137298881

IUPAC4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESCN(C)c1ccc(CN2CCC3(C2)/C(=N/C2CCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C26H31F2N5O/c1-31(2)22-9-7-18(8-10-22)16-32-12-11-26(17-32)24(29-21-5-3-4-6-21)30-25(34)33(26)23-14-19(27)13-20(28)15-23/h7-10,13-15,21H,3-6,11-12,16-17H2,1-2H3,(H,29,30,34)
InChIKeyAAVHCUVSZZOKHJ-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.55
Rot. Bonds5

About 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one

4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one (PubChem CID 137298881) has the molecular formula C26H31F2N5O and a molecular weight of 467.56 g/mol. Its IUPAC name is 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
PubChem CID137298881
Molecular FormulaC26H31F2N5O
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Name4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESCN(C)c1ccc(CN2CCC3(C2)/C(=N/C2CCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C26H31F2N5O/c1-31(2)22-9-7-18(8-10-22)16-32-12-11-26(17-32)24(29-21-5-3-4-6-21)30-25(34)33(26)23-14-19(27)13-20(28)15-23/h7-10,13-15,21H,3-6,11-12,16-17H2,1-2H3,(H,29,30,34)
InChIKeyAAVHCUVSZZOKHJ-UHFFFAOYSA-N
XLogP4.55
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-{[4-(Cyclohexylamino)-1-(3-Fluorophenyl)-2-Oxo-1,3,8-Triazaspiro[4.5]dec-3-En-8-Yl]methyl}phenyl)acetamide
CID 135875806
8-Benzyl-4-(cyclohexylamino)-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135492826
8-Benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875803
4-(Cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875805
1,3-Bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride
CID 44531005
1,3-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 44531014
4-(Cyclohexylamino)-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875884
(5r,7s)-8-Benzyl-4-(Cyclohexylamino)-1-(3-Fluorophenyl)-7-Methyl-1,3,8-Triazaspiro[4.5]dec-3-En-2-One
CID 136652638
4-Cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298753
Methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 137299517
4-Cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298723
4-Cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298729

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The IUPAC name of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one (CID 137298881) is 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The canonical SMILES for 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one is CN(C)c1ccc(CN2CCC3(C2)/C(=N/C2CCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The InChIKey is AAVHCUVSZZOKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O/c1-31(2)22-9-7-18(8-10-22)16-32-12-11-26(17-32)24(29-21-5-3-4-6-21)30-25(34)33(26)23-14-19(27)13-20(28)15-23/h7-10,13-15,21H,3-6,11-12,16-17H2,1-2H3,(H,29,30,34).
What are the key properties of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one has a molecular weight of 467.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 137298881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).