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

C20H22ClF3N4O — CID 72548334

IUPAC(2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@H]2CC[C@]3(CCN(C)C3=O)N2)n1.Cl
InChIInChI=1S/C20H21F3N4O.ClH/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;1H/t15-,19-;/m1./s1
InChIKeyPWYKAPTWUKNYOC-AEFICSSHSA-N
MW426.87 g/mol
LogP3.92
Rot. Bonds2

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

(2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (PubChem CID 72548334) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is (2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.

Molecular Properties

Compound Name(2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
PubChem CID72548334
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name(2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@H]2CC[C@]3(CCN(C)C3=O)N2)n1.Cl
InChIInChI=1S/C20H21F3N4O.ClH/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;1H/t15-,19-;/m1./s1
InChIKeyPWYKAPTWUKNYOC-AEFICSSHSA-N
XLogP3.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The IUPAC name of (2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (CID 72548334) is (2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.
What is the SMILES notation for (2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The canonical SMILES for (2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is Cc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@H]2CC[C@]3(CCN(C)C3=O)N2)n1.Cl.
What is the InChIKey of (2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The InChIKey is PWYKAPTWUKNYOC-AEFICSSHSA-N. The full InChI is InChI=1S/C20H21F3N4O.ClH/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;1H/t15-,19-;/m1./s1.
What are the key properties of (2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
(2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride has a molecular weight of 426.87 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is sourced from PubChem (CID 72548334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).