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

C20H21F3N4O — CID 72548337

IUPAC(2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@@H]2CC[C@]3(CCN(C)C3=O)N2)n1
InChIInChI=1S/C20H21F3N4O/c1-12-11-16(13-3-5-14(6-4-13)20(21,22)23)25-17(24-12)15-7-8-19(26-15)9-10-27(2)18(19)28/h3-6,11,15,26H,7-10H2,1-2H3/t15-,19+/m0/s1
InChIKeyGCZUIPVRHLYYOG-HNAYVOBHSA-N
MW390.41 g/mol
LogP3.50
Rot. Bonds2

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

(2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one (PubChem CID 72548337) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is (2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
PubChem CID72548337
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name(2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@@H]2CC[C@]3(CCN(C)C3=O)N2)n1
InChIInChI=1S/C20H21F3N4O/c1-12-11-16(13-3-5-14(6-4-13)20(21,22)23)25-17(24-12)15-7-8-19(26-15)9-10-27(2)18(19)28/h3-6,11,15,26H,7-10H2,1-2H3/t15-,19+/m0/s1
InChIKeyGCZUIPVRHLYYOG-HNAYVOBHSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.50
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-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one (CID 72548337) is (2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one is Cc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@@H]2CC[C@]3(CCN(C)C3=O)N2)n1.
What is the InChIKey of (2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one?
The InChIKey is GCZUIPVRHLYYOG-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-12-11-16(13-3-5-14(6-4-13)20(21,22)23)25-17(24-12)15-7-8-19(26-15)9-10-27(2)18(19)28/h3-6,11,15,26H,7-10H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of (2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one?
(2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one has a molecular weight of 390.41 g/mol, XLogP of 3.50, 2 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-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one is sourced from PubChem (CID 72548337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).