(2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid

C20H19F3N4O3 — CID 90015346

IUPAC(2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@@H]2CC[C@@]3(CCNC3=O)N2C(=O)O)n1
InChIInChI=1S/C20H19F3N4O3/c1-11-10-14(12-2-4-13(5-3-12)20(21,22)23)26-16(25-11)15-6-7-19(27(15)18(29)30)8-9-24-17(19)28/h2-5,10,15H,6-9H2,1H3,(H,24,28)(H,29,30)/t15-,19-/m0/s1
InChIKeyRAFKTSAWZHRANM-KXBFYZLASA-N
MW420.39 g/mol
LogP3.54
Rot. Bonds2

About (2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid

(2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid (PubChem CID 90015346) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is (2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid
PubChem CID90015346
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name(2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@@H]2CC[C@@]3(CCNC3=O)N2C(=O)O)n1
InChIInChI=1S/C20H19F3N4O3/c1-11-10-14(12-2-4-13(5-3-12)20(21,22)23)26-16(25-11)15-6-7-19(27(15)18(29)30)8-9-24-17(19)28/h2-5,10,15H,6-9H2,1H3,(H,24,28)(H,29,30)/t15-,19-/m0/s1
InChIKeyRAFKTSAWZHRANM-KXBFYZLASA-N
XLogP3.54
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-hydroxypropane-1,2,3-tricarboxylic acid);(2R,5S)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
CID 160869233
2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid
CID 95916125
4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
CID 57468714
4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 18356784
(2R,5R)-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 118294037
(2S,5S)-1-ethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-7-one
CID 140682632
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
2-imidazol-1-yl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141185333
4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120422
3-[6-methyl-2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124968580
2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid
CID 95122056
4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110112211

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid?
The IUPAC name of (2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid (CID 90015346) is (2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid?
The canonical SMILES for (2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@@H]2CC[C@@]3(CCNC3=O)N2C(=O)O)n1.
What is the InChIKey of (2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid?
The InChIKey is RAFKTSAWZHRANM-KXBFYZLASA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-11-10-14(12-2-4-13(5-3-12)20(21,22)23)26-16(25-11)15-6-7-19(27(15)18(29)30)8-9-24-17(19)28/h2-5,10,15H,6-9H2,1H3,(H,24,28)(H,29,30)/t15-,19-/m0/s1.
What are the key properties of (2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid?
(2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid has a molecular weight of 420.39 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylic acid is sourced from PubChem (CID 90015346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).