9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one

C21H22F3N3O2 — CID 134806381

IUPAC9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
SMILESCc1ccccc1CN1CC2(COCC1=O)CN(c1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H22F3N3O2/c1-15-4-2-3-5-16(15)9-26-11-20(14-29-10-19(26)28)12-27(13-20)18-7-6-17(8-25-18)21(22,23)24/h2-8H,9-14H2,1H3
InChIKeyAHPPLKRUPASBMX-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.27
Rot. Bonds3

About 9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one

9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one (PubChem CID 134806381) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one.

Molecular Properties

Compound Name9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
PubChem CID134806381
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
SMILESCc1ccccc1CN1CC2(COCC1=O)CN(c1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H22F3N3O2/c1-15-4-2-3-5-16(15)9-26-11-20(14-29-10-19(26)28)12-27(13-20)18-7-6-17(8-25-18)21(22,23)24/h2-8H,9-14H2,1H3
InChIKeyAHPPLKRUPASBMX-UHFFFAOYSA-N
XLogP3.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-9-(2-phenylethyl)-4-[3-(trifluoromethyl)pyridin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562402
(2R)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567531
4-(3-Fluoro-2-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567747
2-Methoxy-N-(1-phenethyl-piperidin-4-yl)-N-pyridin-2-yl-acetamide
CID 14330359
N-benzyl-2-methoxy-N-2-pyridinylacetamide
CID 798237
9-[(2,6-Dimethylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134807046
2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone
CID 97383559
2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 97469036
9-[(2-Chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134805037
9-(4-Fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134805757
9-(2-Fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134806062
9-Pyridin-3-yl-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134806066

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
The IUPAC name of 9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one (CID 134806381) is 9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one.
What is the SMILES notation for 9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
The canonical SMILES for 9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one is Cc1ccccc1CN1CC2(COCC1=O)CN(c1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of 9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
The InChIKey is AHPPLKRUPASBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-15-4-2-3-5-16(15)9-26-11-20(14-29-10-19(26)28)12-27(13-20)18-7-6-17(8-25-18)21(22,23)24/h2-8H,9-14H2,1H3.
What are the key properties of 9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one has a molecular weight of 405.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one is sourced from PubChem (CID 134806381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).