(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one

C20H12ClF9N2O2 — CID 90248790

IUPAC(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
SMILESO=C1O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2(CC2)N1Cc1nc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H12ClF9N2O2/c21-12-1-2-14(20(28,29)30)31-13(12)8-32-16(33)34-15(17(32)3-4-17)9-5-10(18(22,23)24)7-11(6-9)19(25,26)27/h1-2,5-7,15H,3-4,8H2/t15-/m1/s1
InChIKeyPAPXOQIRNMSQTK-OAHLLOKOSA-N
MW518.76 g/mol
LogP7.02
Rot. Bonds3

About (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one

(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one (PubChem CID 90248790) has the molecular formula C20H12ClF9N2O2 and a molecular weight of 518.76 g/mol. Its IUPAC name is (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
PubChem CID90248790
Molecular FormulaC20H12ClF9N2O2
Molecular Weight518.76 g/mol
Exact Mass518.04
IUPAC Name(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
SMILESO=C1O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2(CC2)N1Cc1nc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H12ClF9N2O2/c21-12-1-2-14(20(28,29)30)31-13(12)8-32-16(33)34-15(17(32)3-4-17)9-5-10(18(22,23)24)7-11(6-9)19(25,26)27/h1-2,5-7,15H,3-4,8H2/t15-/m1/s1
InChIKeyPAPXOQIRNMSQTK-OAHLLOKOSA-N
XLogP7.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The IUPAC name of (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one (CID 90248790) is (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The canonical SMILES for (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one is O=C1O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2(CC2)N1Cc1nc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The InChIKey is PAPXOQIRNMSQTK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H12ClF9N2O2/c21-12-1-2-14(20(28,29)30)31-13(12)8-32-16(33)34-15(17(32)3-4-17)9-5-10(18(22,23)24)7-11(6-9)19(25,26)27/h1-2,5-7,15H,3-4,8H2/t15-/m1/s1.
What are the key properties of (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one has a molecular weight of 518.76 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 90248790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).