[2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol

C20H21ClF3N3O2 — CID 168920592

IUPAC[2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol
SMILESCCOc1ccncc1C(O)C1CC2(C1)CN(c1cnc(C(F)(F)F)c(Cl)c1)C2
InChIInChI=1S/C20H21ClF3N3O2/c1-2-29-16-3-4-25-9-14(16)17(28)12-6-19(7-12)10-27(11-19)13-5-15(21)18(26-8-13)20(22,23)24/h3-5,8-9,12,17,28H,2,6-7,10-11H2,1H3
InChIKeyQXGYCZJVHJXZAZ-UHFFFAOYSA-N
MW427.85 g/mol
LogP4.50
Rot. Bonds5

About [2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol

[2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol (PubChem CID 168920592) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is [2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol.

Molecular Properties

Compound Name[2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol
PubChem CID168920592
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC Name[2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol
SMILESCCOc1ccncc1C(O)C1CC2(C1)CN(c1cnc(C(F)(F)F)c(Cl)c1)C2
InChIInChI=1S/C20H21ClF3N3O2/c1-2-29-16-3-4-25-9-14(16)17(28)12-6-19(7-12)10-27(11-19)13-5-15(21)18(26-8-13)20(22,23)24/h3-5,8-9,12,17,28H,2,6-7,10-11H2,1H3
InChIKeyQXGYCZJVHJXZAZ-UHFFFAOYSA-N
XLogP4.50
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-pyridin-3-ylmethanol
CID 168920571
(3-methoxy-4-pyridinyl)-[2-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]methanol
CID 168920734
(4-methoxy-3-pyridinyl)-(2-quinolin-7-yl-2-azaspiro[3.3]heptan-6-yl)methanol
CID 168920677
2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-6-[(4-methoxy-3-pyridinyl)methyl]-2-azaspiro[3.3]heptan-6-ol
CID 168920467
1-(4-ethoxy-3-pyridinyl)butan-1-ol
CID 165175799
(2-chloro-4,5-diethoxyphenyl)-cyclopropylmethanol
CID 61083158
2-cyclopropyl-2-ethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethanol
CID 102707917
(3-chloro-4-pyridinyl)-(3,4-diethoxyphenyl)methanol
CID 105094409
(3-chloro-4-pyridinyl)-(3,4-diethoxyphenyl)methanamine
CID 105143419
2-ethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-ol
CID 102707914
(2-ethoxyphenyl)-[4-(trifluoromethyl)-3-pyridinyl]methanamine
CID 102708459
4-[2-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-2,3-dihydropyrano[3,2-c]pyridin-4-ol
CID 168920614

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol?
The IUPAC name of [2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol (CID 168920592) is [2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol.
What is the SMILES notation for [2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol?
The canonical SMILES for [2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol is CCOc1ccncc1C(O)C1CC2(C1)CN(c1cnc(C(F)(F)F)c(Cl)c1)C2.
What is the InChIKey of [2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol?
The InChIKey is QXGYCZJVHJXZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2/c1-2-29-16-3-4-25-9-14(16)17(28)12-6-19(7-12)10-27(11-19)13-5-15(21)18(26-8-13)20(22,23)24/h3-5,8-9,12,17,28H,2,6-7,10-11H2,1H3.
What are the key properties of [2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol?
[2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol has a molecular weight of 427.85 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-(4-ethoxy-3-pyridinyl)methanol is sourced from PubChem (CID 168920592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).