2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one

C18H21F3N2O2 — CID 131642620

IUPAC2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1cccc(CN2CCC3(CCN(C(=O)CC(F)(F)F)C3)C2=O)c1
InChIInChI=1S/C18H21F3N2O2/c1-13-3-2-4-14(9-13)11-22-7-5-17(16(22)25)6-8-23(12-17)15(24)10-18(19,20)21/h2-4,9H,5-8,10-12H2,1H3
InChIKeyDTVGCKHWECOASU-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.90
Rot. Bonds3

About 2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one

2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 131642620) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID131642620
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1cccc(CN2CCC3(CCN(C(=O)CC(F)(F)F)C3)C2=O)c1
InChIInChI=1S/C18H21F3N2O2/c1-13-3-2-4-14(9-13)11-22-7-5-17(16(22)25)6-8-23(12-17)15(24)10-18(19,20)21/h2-4,9H,5-8,10-12H2,1H3
InChIKeyDTVGCKHWECOASU-UHFFFAOYSA-N
XLogP2.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155826945
(5R)-2-[(3-methylphenyl)methyl]-7-(2-methylpropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451547
2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45179241
(5R)-7-[(1S,2S)-2-methylcyclopropanecarbonyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97451552
2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45198587
(5S)-7-(2-methylfuran-3-carbonyl)-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97373850
(5S)-2-[(3-methylphenyl)methyl]-7-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373854
(5R)-N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 25447593
N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 45222420
(5R)-2-[(3-methylphenyl)methyl]-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373851
2-(cyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45245252
(5R)-2-[(3-methylphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373855

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 131642620) is 2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one is Cc1cccc(CN2CCC3(CCN(C(=O)CC(F)(F)F)C3)C2=O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is DTVGCKHWECOASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-13-3-2-4-14(9-13)11-22-7-5-17(16(22)25)6-8-23(12-17)15(24)10-18(19,20)21/h2-4,9H,5-8,10-12H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one?
2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 354.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 131642620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).