1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate

C18H18F8N2O3 — CID 135238284

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CC(Oc1ccc(C(F)F)nc1)C2
InChIInChI=1S/C18H18F8N2O3/c19-13(20)12-2-1-10(9-27-12)30-11-7-16(8-11)3-5-28(6-4-16)15(29)31-14(17(21,22)23)18(24,25)26/h1-2,9,11,13-14H,3-8H2
InChIKeyBNWWKJLMYVIPBW-UHFFFAOYSA-N
MW462.34 g/mol
LogP5.27
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135238284) has the molecular formula C18H18F8N2O3 and a molecular weight of 462.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135238284
Molecular FormulaC18H18F8N2O3
Molecular Weight462.34 g/mol
Exact Mass462.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CC(Oc1ccc(C(F)F)nc1)C2
InChIInChI=1S/C18H18F8N2O3/c19-13(20)12-2-1-10(9-27-12)30-11-7-16(8-11)3-5-28(6-4-16)15(29)31-14(17(21,22)23)18(24,25)26/h1-2,9,11,13-14H,3-8H2
InChIKeyBNWWKJLMYVIPBW-UHFFFAOYSA-N
XLogP5.27
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

2,6-Dimethyl-morpholine-4-carboxylic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635513
US10030012, Example 38
CID 78319052
Ethyl 4-((4-(3-methoxypyridin-2-yl)piperidin-1-yl)methyl)piperidine-1-carboxylate
CID 155518790
Ethyl 2-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155552304
US10030020, Example 174
CID 132114703
US10858373, Example 53
CID 135238477
US11129827, Example 1
CID 135320773
US11129827, Example 28
CID 135320911
US10662159, Example 60
CID 138619154
US10662159, Example 61
CID 138619188
US11802111, Example 424
CID 164710342
Benzyl 3-[[3-(3-methoxy-4-pyridinyl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 58547940

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate (CID 135238284) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CC(Oc1ccc(C(F)F)nc1)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is BNWWKJLMYVIPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F8N2O3/c19-13(20)12-2-1-10(9-27-12)30-11-7-16(8-11)3-5-28(6-4-16)15(29)31-14(17(21,22)23)18(24,25)26/h1-2,9,11,13-14H,3-8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 462.34 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135238284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).