[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate

C22H20F7N3O2 — CID 171507088

IUPAC[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate
SMILESCc1nc(N(C)C(=O)Oc2c(N3CC4(CCC4)C3)cc(C(F)(F)F)cc2C(F)(F)F)ccc1F
InChIInChI=1S/C22H20F7N3O2/c1-12-15(23)4-5-17(30-12)31(2)19(33)34-18-14(22(27,28)29)8-13(21(24,25)26)9-16(18)32-10-20(11-32)6-3-7-20/h4-5,8-9H,3,6-7,10-11H2,1-2H3
InChIKeyLDZKNQCUFSCHFO-UHFFFAOYSA-N
MW491.41 g/mol
LogP6.19
Rot. Bonds3

About [2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate

[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate (PubChem CID 171507088) has the molecular formula C22H20F7N3O2 and a molecular weight of 491.41 g/mol. Its IUPAC name is [2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate
PubChem CID171507088
Molecular FormulaC22H20F7N3O2
Molecular Weight491.41 g/mol
Exact Mass491.14
IUPAC Name[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate
SMILESCc1nc(N(C)C(=O)Oc2c(N3CC4(CCC4)C3)cc(C(F)(F)F)cc2C(F)(F)F)ccc1F
InChIInChI=1S/C22H20F7N3O2/c1-12-15(23)4-5-17(30-12)31(2)19(33)34-18-14(22(27,28)29)8-13(21(24,25)26)9-16(18)32-10-20(11-32)6-3-7-20/h4-5,8-9H,3,6-7,10-11H2,1-2H3
InChIKeyLDZKNQCUFSCHFO-UHFFFAOYSA-N
XLogP6.19
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate?
The IUPAC name of [2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate (CID 171507088) is [2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for [2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate?
The canonical SMILES for [2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate is Cc1nc(N(C)C(=O)Oc2c(N3CC4(CCC4)C3)cc(C(F)(F)F)cc2C(F)(F)F)ccc1F.
What is the InChIKey of [2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate?
The InChIKey is LDZKNQCUFSCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F7N3O2/c1-12-15(23)4-5-17(30-12)31(2)19(33)34-18-14(22(27,28)29)8-13(21(24,25)26)9-16(18)32-10-20(11-32)6-3-7-20/h4-5,8-9H,3,6-7,10-11H2,1-2H3.
What are the key properties of [2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate?
[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate has a molecular weight of 491.41 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl] N-(5-fluoro-6-methyl-2-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 171507088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).