(2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

C20H20ClF4N3O — CID 71620900

IUPAC(2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCN1CC[C@]2(CC[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)c(F)cn3)N2)C1=O.Cl
InChIInChI=1S/C20H19F4N3O.ClH/c1-27-9-8-19(18(27)28)7-6-16(26-19)17-10-14(15(21)11-25-17)12-2-4-13(5-3-12)20(22,23)24;/h2-5,10-11,16,26H,6-9H2,1H3;1H/t16-,19-;/m1./s1
InChIKeyVDVSQYHHPYSGAM-LJLRIERRSA-N
MW429.85 g/mol
LogP4.35
Rot. Bonds2

About (2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

(2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (PubChem CID 71620900) has the molecular formula C20H20ClF4N3O and a molecular weight of 429.85 g/mol. Its IUPAC name is (2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.

Molecular Properties

Compound Name(2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
PubChem CID71620900
Molecular FormulaC20H20ClF4N3O
Molecular Weight429.85 g/mol
Exact Mass429.12
IUPAC Name(2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCN1CC[C@]2(CC[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)c(F)cn3)N2)C1=O.Cl
InChIInChI=1S/C20H19F4N3O.ClH/c1-27-9-8-19(18(27)28)7-6-16(26-19)17-10-14(15(21)11-25-17)12-2-4-13(5-3-12)20(22,23)24;/h2-5,10-11,16,26H,6-9H2,1H3;1H/t16-,19-;/m1./s1
InChIKeyVDVSQYHHPYSGAM-LJLRIERRSA-N
XLogP4.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The IUPAC name of (2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (CID 71620900) is (2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.
What is the SMILES notation for (2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The canonical SMILES for (2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is CN1CC[C@]2(CC[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)c(F)cn3)N2)C1=O.Cl.
What is the InChIKey of (2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The InChIKey is VDVSQYHHPYSGAM-LJLRIERRSA-N. The full InChI is InChI=1S/C20H19F4N3O.ClH/c1-27-9-8-19(18(27)28)7-6-16(26-19)17-10-14(15(21)11-25-17)12-2-4-13(5-3-12)20(22,23)24;/h2-5,10-11,16,26H,6-9H2,1H3;1H/t16-,19-;/m1./s1.
What are the key properties of (2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
(2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride has a molecular weight of 429.85 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[5-fluoro-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is sourced from PubChem (CID 71620900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).