2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride

C22H30ClF3N4O4 — CID 126744917

About 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride

2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride (PubChem CID 126744917) has the molecular formula C22H30ClF3N4O4 and a molecular weight of 506.95 g/mol. Its IUPAC name is 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride.

Molecular Properties

• Compound Name: 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
• PubChem CID: 126744917
• Molecular Formula: C22H30ClF3N4O4
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.19
• IUPAC Name: 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
• SMILES: CC1OC2(CCN(CC(=O)N3CCOCC3)CC2)CN(Cc2ccc(C(F)(F)F)cn2)C1=O.Cl
• InChI: InChI=1S/C22H29F3N4O4.ClH/c1-16-20(31)29(13-18-3-2-17(12-26-18)22(23,24)25)15-21(33-16)4-6-27(7-5-21)14-19(30)28-8-10-32-11-9-28;/h2-3,12,16H,4-11,13-15H2,1H3;1H
• InChIKey: YGGJLTBAFRYBOP-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 75.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?

The IUPAC name of 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride (CID 126744917) is 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride.

What is the SMILES notation for 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?

The canonical SMILES for 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride is CC1OC2(CCN(CC(=O)N3CCOCC3)CC2)CN(Cc2ccc(C(F)(F)F)cn2)C1=O.Cl.

What is the InChIKey of 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?

The InChIKey is YGGJLTBAFRYBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O4.ClH/c1-16-20(31)29(13-18-3-2-17(12-26-18)22(23,24)25)15-21(33-16)4-6-27(7-5-21)14-19(30)28-8-10-32-11-9-28;/h2-3,12,16H,4-11,13-15H2,1H3;1H.

What are the key properties of 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?

2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride has a molecular weight of 506.95 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-9-(2-morpholin-4-yl-2-oxoethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride is sourced from PubChem (CID 126744917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).