tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate

C26H28F4N4O4 — CID 118960549

IUPACtert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2(CCN(c3nc(Oc4cccc(F)c4)cc(C(F)(F)F)c3C#N)CC2)C1
InChIInChI=1S/C26H28F4N4O4/c1-24(2,3)38-23(35)34-11-12-36-25(16-34)7-9-33(10-8-25)22-19(15-31)20(26(28,29)30)14-21(32-22)37-18-6-4-5-17(27)13-18/h4-6,13-14H,7-12,16H2,1-3H3
InChIKeyBJXATDQEHUQTNU-UHFFFAOYSA-N
MW536.53 g/mol
LogP5.51
Rot. Bonds3

About tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate

tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate (PubChem CID 118960549) has the molecular formula C26H28F4N4O4 and a molecular weight of 536.53 g/mol. Its IUPAC name is tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
PubChem CID118960549
Molecular FormulaC26H28F4N4O4
Molecular Weight536.53 g/mol
Exact Mass536.20
IUPAC Nametert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2(CCN(c3nc(Oc4cccc(F)c4)cc(C(F)(F)F)c3C#N)CC2)C1
InChIInChI=1S/C26H28F4N4O4/c1-24(2,3)38-23(35)34-11-12-36-25(16-34)7-9-33(10-8-25)22-19(15-31)20(26(28,29)30)14-21(32-22)37-18-6-4-5-17(27)13-18/h4-6,13-14H,7-12,16H2,1-3H3
InChIKeyBJXATDQEHUQTNU-UHFFFAOYSA-N
XLogP5.51
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate with MolForge

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Related Compounds

tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
CID 118960409
2-(3-fluorophenoxy)-6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 130402978
6-(3-fluorophenoxy)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 118973914
tert-butyl 9-oxo-1-oxa-4-azaspiro[5.5]undecane-4-carboxylate
CID 71305766
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
CID 118960498
tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014
tert-butyl 2-tert-butyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 170651649
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 68726262
tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 166168378
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The IUPAC name of tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate (CID 118960549) is tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate.
What is the SMILES notation for tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The canonical SMILES for tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate is CC(C)(C)OC(=O)N1CCOC2(CCN(c3nc(Oc4cccc(F)c4)cc(C(F)(F)F)c3C#N)CC2)C1.
What is the InChIKey of tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The InChIKey is BJXATDQEHUQTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O4/c1-24(2,3)38-23(35)34-11-12-36-25(16-34)7-9-33(10-8-25)22-19(15-31)20(26(28,29)30)14-21(32-22)37-18-6-4-5-17(27)13-18/h4-6,13-14H,7-12,16H2,1-3H3.
What are the key properties of tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate has a molecular weight of 536.53 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[3-cyano-6-(3-fluorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate is sourced from PubChem (CID 118960549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).