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

C22H25F3N4O2 — CID 118567689

IUPAC2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3ccccn3)CC2)CN(c2cnccc2C(F)(F)F)C1=O
InChIInChI=1S/C22H25F3N4O2/c1-16-20(30)29(19-14-26-10-5-18(19)22(23,24)25)15-21(31-16)7-12-28(13-8-21)11-6-17-4-2-3-9-27-17/h2-5,9-10,14,16H,6-8,11-13,15H2,1H3
InChIKeyDBYOLMQXHPITEO-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.32
Rot. Bonds4

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

2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118567689) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118567689
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3ccccn3)CC2)CN(c2cnccc2C(F)(F)F)C1=O
InChIInChI=1S/C22H25F3N4O2/c1-16-20(30)29(19-14-26-10-5-18(19)22(23,24)25)15-21(31-16)7-12-28(13-8-21)11-6-17-4-2-3-9-27-17/h2-5,9-10,14,16H,6-8,11-13,15H2,1H3
InChIKeyDBYOLMQXHPITEO-UHFFFAOYSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118567689) is 2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1OC2(CCN(CCc3ccccn3)CC2)CN(c2cnccc2C(F)(F)F)C1=O.
What is the InChIKey of 2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DBYOLMQXHPITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-16-20(30)29(19-14-26-10-5-18(19)22(23,24)25)15-21(31-16)7-12-28(13-8-21)11-6-17-4-2-3-9-27-17/h2-5,9-10,14,16H,6-8,11-13,15H2,1H3.
What are the key properties of 2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 434.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118567689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).