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

C23H27Cl2F3N4O2 — CID 126744786

IUPAC9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
SMILESCC1OC2(CCN(CCc3ncccc3Cl)CC2)CN(Cc2ccc(C(F)(F)F)cn2)C1=O.Cl
InChIInChI=1S/C23H26ClF3N4O2.ClH/c1-16-21(32)31(14-18-5-4-17(13-29-18)23(25,26)27)15-22(33-16)7-11-30(12-8-22)10-6-20-19(24)3-2-9-28-20;/h2-5,9,13,16H,6-8,10-12,14-15H2,1H3;1H
InChIKeyBMWGEUVPDVZADL-UHFFFAOYSA-N
MW519.40 g/mol
LogP4.40
Rot. Bonds5

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

9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride (PubChem CID 126744786) has the molecular formula C23H27Cl2F3N4O2 and a molecular weight of 519.40 g/mol. Its IUPAC name is 9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride.

Molecular Properties

Compound Name9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
PubChem CID126744786
Molecular FormulaC23H27Cl2F3N4O2
Molecular Weight519.40 g/mol
Exact Mass518.15
IUPAC Name9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
SMILESCC1OC2(CCN(CCc3ncccc3Cl)CC2)CN(Cc2ccc(C(F)(F)F)cn2)C1=O.Cl
InChIInChI=1S/C23H26ClF3N4O2.ClH/c1-16-21(32)31(14-18-5-4-17(13-29-18)23(25,26)27)15-22(33-16)7-11-30(12-8-22)10-6-20-19(24)3-2-9-28-20;/h2-5,9,13,16H,6-8,10-12,14-15H2,1H3;1H
InChIKeyBMWGEUVPDVZADL-UHFFFAOYSA-N
XLogP4.40
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The IUPAC name of 9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride (CID 126744786) is 9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride.
What is the SMILES notation for 9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The canonical SMILES for 9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride is CC1OC2(CCN(CCc3ncccc3Cl)CC2)CN(Cc2ccc(C(F)(F)F)cn2)C1=O.Cl.
What is the InChIKey of 9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The InChIKey is BMWGEUVPDVZADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O2.ClH/c1-16-21(32)31(14-18-5-4-17(13-29-18)23(25,26)27)15-22(33-16)7-11-30(12-8-22)10-6-20-19(24)3-2-9-28-20;/h2-5,9,13,16H,6-8,10-12,14-15H2,1H3;1H.
What are the key properties of 9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride has a molecular weight of 519.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride is sourced from PubChem (CID 126744786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).