(2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one

C20H20F3N3O2 — CID 71626223

IUPAC(2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
SMILESCN1CC[C@]2(CC[C@@H](c3cc(-c4cccc(OC(F)(F)F)c4)ccn3)N2)C1=O
InChIInChI=1S/C20H20F3N3O2/c1-26-10-8-19(18(26)27)7-5-16(25-19)17-12-14(6-9-24-17)13-3-2-4-15(11-13)28-20(21,22)23/h2-4,6,9,11-12,16,25H,5,7-8,10H2,1H3/t16-,19+/m0/s1
InChIKeyPQMSYXWLWIWNLV-QFBILLFUSA-N
MW391.39 g/mol
LogP3.67
Rot. Bonds3

About (2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one

(2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one (PubChem CID 71626223) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is (2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
PubChem CID71626223
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name(2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
SMILESCN1CC[C@]2(CC[C@@H](c3cc(-c4cccc(OC(F)(F)F)c4)ccn3)N2)C1=O
InChIInChI=1S/C20H20F3N3O2/c1-26-10-8-19(18(26)27)7-5-16(25-19)17-12-14(6-9-24-17)13-3-2-4-15(11-13)28-20(21,22)23/h2-4,6,9,11-12,16,25H,5,7-8,10H2,1H3/t16-,19+/m0/s1
InChIKeyPQMSYXWLWIWNLV-QFBILLFUSA-N
XLogP3.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one (CID 71626223) is (2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one is CN1CC[C@]2(CC[C@@H](c3cc(-c4cccc(OC(F)(F)F)c4)ccn3)N2)C1=O.
What is the InChIKey of (2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
The InChIKey is PQMSYXWLWIWNLV-QFBILLFUSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-26-10-8-19(18(26)27)7-5-16(25-19)17-12-14(6-9-24-17)13-3-2-4-15(11-13)28-20(21,22)23/h2-4,6,9,11-12,16,25H,5,7-8,10H2,1H3/t16-,19+/m0/s1.
What are the key properties of (2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
(2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one has a molecular weight of 391.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-methyl-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one is sourced from PubChem (CID 71626223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).