6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride

C21H21ClF4N4O2 — CID 118960555

IUPAC6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(C(F)(F)F)cc(Oc2cccc(F)c2)nc1N1CCC2(CC1)CNCCO2
InChIInChI=1S/C21H20F4N4O2.ClH/c22-14-2-1-3-15(10-14)31-18-11-17(21(23,24)25)16(12-26)19(28-18)29-7-4-20(5-8-29)13-27-6-9-30-20;/h1-3,10-11,27H,4-9,13H2;1H
InChIKeyFBHVDUNADOULIP-UHFFFAOYSA-N
MW472.87 g/mol
LogP4.28
Rot. Bonds3

About 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride

6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride (PubChem CID 118960555) has the molecular formula C21H21ClF4N4O2 and a molecular weight of 472.87 g/mol. Its IUPAC name is 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride
PubChem CID118960555
Molecular FormulaC21H21ClF4N4O2
Molecular Weight472.87 g/mol
Exact Mass472.13
IUPAC Name6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(C(F)(F)F)cc(Oc2cccc(F)c2)nc1N1CCC2(CC1)CNCCO2
InChIInChI=1S/C21H20F4N4O2.ClH/c22-14-2-1-3-15(10-14)31-18-11-17(21(23,24)25)16(12-26)19(28-18)29-7-4-20(5-8-29)13-27-6-9-30-20;/h1-3,10-11,27H,4-9,13H2;1H
InChIKeyFBHVDUNADOULIP-UHFFFAOYSA-N
XLogP4.28
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;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 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride (CID 118960555) is 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride is Cl.N#Cc1c(C(F)(F)F)cc(Oc2cccc(F)c2)nc1N1CCC2(CC1)CNCCO2.
What is the InChIKey of 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride?
The InChIKey is FBHVDUNADOULIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2.ClH/c22-14-2-1-3-15(10-14)31-18-11-17(21(23,24)25)16(12-26)19(28-18)29-7-4-20(5-8-29)13-27-6-9-30-20;/h1-3,10-11,27H,4-9,13H2;1H.
What are the key properties of 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride?
6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride has a molecular weight of 472.87 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenoxy)-2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 118960555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).