(3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one

C19H16F3NO — CID 135036434

IUPAC(3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one
SMILESCc1cccc([C@H]2N(c3ccccc3)C(=O)[C@@]23CC3C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO/c1-12-6-5-7-13(10-12)16-18(11-15(18)19(20,21)22)17(24)23(16)14-8-3-2-4-9-14/h2-10,15-16H,11H2,1H3/t15?,16-,18-/m1/s1
InChIKeyBBJRHCRSYQYELZ-WOEZKJSCSA-N
MW331.34 g/mol
LogP4.65
Rot. Bonds2

About (3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one

(3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one (PubChem CID 135036434) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is (3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one.

Molecular Properties

Compound Name(3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one
PubChem CID135036434
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one
SMILESCc1cccc([C@H]2N(c3ccccc3)C(=O)[C@@]23CC3C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO/c1-12-6-5-7-13(10-12)16-18(11-15(18)19(20,21)22)17(24)23(16)14-8-3-2-4-9-14/h2-10,15-16H,11H2,1H3/t15?,16-,18-/m1/s1
InChIKeyBBJRHCRSYQYELZ-WOEZKJSCSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one?
The IUPAC name of (3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one (CID 135036434) is (3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one.
What is the SMILES notation for (3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one?
The canonical SMILES for (3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one is Cc1cccc([C@H]2N(c3ccccc3)C(=O)[C@@]23CC3C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one?
The InChIKey is BBJRHCRSYQYELZ-WOEZKJSCSA-N. The full InChI is InChI=1S/C19H16F3NO/c1-12-6-5-7-13(10-12)16-18(11-15(18)19(20,21)22)17(24)23(16)14-8-3-2-4-9-14/h2-10,15-16H,11H2,1H3/t15?,16-,18-/m1/s1.
What are the key properties of (3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one?
(3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one has a molecular weight of 331.34 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3-methylphenyl)-5-phenyl-2-(trifluoromethyl)-5-azaspiro[2.3]hexan-6-one is sourced from PubChem (CID 135036434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).