2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C23H26F3N3O2 — CID 118567545

IUPAC2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2C(F)(F)F)C1=O
InChIInChI=1S/C23H26F3N3O2/c1-17-21(30)29(19-8-5-12-27-20(19)23(24,25)26)16-22(31-17)10-14-28(15-11-22)13-9-18-6-3-2-4-7-18/h2-8,12,17H,9-11,13-16H2,1H3
InChIKeyJHFOVHVTTIYFHX-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.93
Rot. Bonds4

About 2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118567545) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118567545
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2C(F)(F)F)C1=O
InChIInChI=1S/C23H26F3N3O2/c1-17-21(30)29(19-8-5-12-27-20(19)23(24,25)26)16-22(31-17)10-14-28(15-11-22)13-9-18-6-3-2-4-7-18/h2-8,12,17H,9-11,13-16H2,1H3
InChIKeyJHFOVHVTTIYFHX-UHFFFAOYSA-N
XLogP3.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-Ethyl-8-(2-pyridin-2-ylethyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
CID 118560889
2-Methyl-4-phenyl-9-(2-pyridin-3-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562372
2-Methyl-9-(2-phenylethyl)-4-[3-(trifluoromethyl)pyridin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562402
2-Methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562502
2-Methyl-9-(2-phenylethyl)-4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562573
2-Methyl-4-phenyl-9-(2-pyridin-2-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562598
(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
2-Methyl-9-(2-phenylethyl)-4-[5-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567534
2-Methyl-9-(2-phenylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567538
8-[2-(2-Fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
CID 118567543
4-(5-Fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567547
2-Methyl-4-phenyl-9-(2-pyridin-4-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118567545) is 2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2C(F)(F)F)C1=O.
What is the InChIKey of 2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JHFOVHVTTIYFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-17-21(30)29(19-8-5-12-27-20(19)23(24,25)26)16-22(31-17)10-14-28(15-11-22)13-9-18-6-3-2-4-7-18/h2-8,12,17H,9-11,13-16H2,1H3.
What are the key properties of 2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 433.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118567545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).