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

C21H22F3N3O — CID 71620896

IUPAC(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)ccnc1[C@@H]1CC[C@@]2(CCN(C)C2=O)N1
InChIInChI=1S/C21H22F3N3O/c1-13-16(14-3-5-15(6-4-14)21(22,23)24)8-11-25-18(13)17-7-9-20(26-17)10-12-27(2)19(20)28/h3-6,8,11,17,26H,7,9-10,12H2,1-2H3/t17-,20-/m0/s1
InChIKeyJFDOCZYBYHRWJZ-PXNSSMCTSA-N
MW389.42 g/mol
LogP4.10
Rot. Bonds2

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

(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one (PubChem CID 71620896) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
PubChem CID71620896
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)ccnc1[C@@H]1CC[C@@]2(CCN(C)C2=O)N1
InChIInChI=1S/C21H22F3N3O/c1-13-16(14-3-5-15(6-4-14)21(22,23)24)8-11-25-18(13)17-7-9-20(26-17)10-12-27(2)19(20)28/h3-6,8,11,17,26H,7,9-10,12H2,1-2H3/t17-,20-/m0/s1
InChIKeyJFDOCZYBYHRWJZ-PXNSSMCTSA-N
XLogP4.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one (CID 71620896) is (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one is Cc1c(-c2ccc(C(F)(F)F)cc2)ccnc1[C@@H]1CC[C@@]2(CCN(C)C2=O)N1.
What is the InChIKey of (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
The InChIKey is JFDOCZYBYHRWJZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-13-16(14-3-5-15(6-4-14)21(22,23)24)8-11-25-18(13)17-7-9-20(26-17)10-12-27(2)19(20)28/h3-6,8,11,17,26H,7,9-10,12H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one?
(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one has a molecular weight of 389.42 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one is sourced from PubChem (CID 71620896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).