(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride

C21H23ClF3N3O — CID 71621060

IUPAC(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
SMILESCN1CCC[C@]2(CC[C@H](c3cc(-c4cccc(C(F)(F)F)c4)ccn3)N2)C1=O.Cl
InChIInChI=1S/C21H22F3N3O.ClH/c1-27-11-3-8-20(19(27)28)9-6-17(26-20)18-13-15(7-10-25-18)14-4-2-5-16(12-14)21(22,23)24;/h2,4-5,7,10,12-13,17,26H,3,6,8-9,11H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyRKPUXTZYHVLESG-XLCHORMMSA-N
MW425.88 g/mol
LogP4.60
Rot. Bonds2

About (2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride

(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride (PubChem CID 71621060) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is (2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride.

Molecular Properties

Compound Name(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
PubChem CID71621060
Molecular FormulaC21H23ClF3N3O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
SMILESCN1CCC[C@]2(CC[C@H](c3cc(-c4cccc(C(F)(F)F)c4)ccn3)N2)C1=O.Cl
InChIInChI=1S/C21H22F3N3O.ClH/c1-27-11-3-8-20(19(27)28)9-6-17(26-20)18-13-15(7-10-25-18)14-4-2-5-16(12-14)21(22,23)24;/h2,4-5,7,10,12-13,17,26H,3,6,8-9,11H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyRKPUXTZYHVLESG-XLCHORMMSA-N
XLogP4.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride?
The IUPAC name of (2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride (CID 71621060) is (2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride.
What is the SMILES notation for (2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride?
The canonical SMILES for (2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride is CN1CCC[C@]2(CC[C@H](c3cc(-c4cccc(C(F)(F)F)c4)ccn3)N2)C1=O.Cl.
What is the InChIKey of (2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride?
The InChIKey is RKPUXTZYHVLESG-XLCHORMMSA-N. The full InChI is InChI=1S/C21H22F3N3O.ClH/c1-27-11-3-8-20(19(27)28)9-6-17(26-20)18-13-15(7-10-25-18)14-4-2-5-16(12-14)21(22,23)24;/h2,4-5,7,10,12-13,17,26H,3,6,8-9,11H2,1H3;1H/t17-,20+;/m1./s1.
What are the key properties of (2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride?
(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride has a molecular weight of 425.88 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride is sourced from PubChem (CID 71621060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).