(3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one

C25H19F3N2O2 — CID 164674382

IUPAC(3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one
SMILESCN1C(=O)[C@]2(CN(C(=O)c3ccccc3)c3ccccc32)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19F3N2O2/c1-29-21(16-11-13-18(14-12-16)25(26,27)28)24(23(29)32)15-30(20-10-6-5-9-19(20)24)22(31)17-7-3-2-4-8-17/h2-14,21H,15H2,1H3/t21-,24-/m0/s1
InChIKeyHYAVYICIRJTRBC-URXFXBBRSA-N
MW436.43 g/mol
LogP4.82
Rot. Bonds2

About (3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one

(3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one (PubChem CID 164674382) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is (3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one.

Molecular Properties

Compound Name(3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one
PubChem CID164674382
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Name(3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one
SMILESCN1C(=O)[C@]2(CN(C(=O)c3ccccc3)c3ccccc32)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19F3N2O2/c1-29-21(16-11-13-18(14-12-16)25(26,27)28)24(23(29)32)15-30(20-10-6-5-9-19(20)24)22(31)17-7-3-2-4-8-17/h2-14,21H,15H2,1H3/t21-,24-/m0/s1
InChIKeyHYAVYICIRJTRBC-URXFXBBRSA-N
XLogP4.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-phenylmethanone
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3-hydroxy-1-methyl-3-[4-(trifluoromethyl)phenyl]indol-2-one
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methyl 3-benzoyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
CID 42729596
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Frequently Asked Questions

What is the IUPAC name of (3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one?
The IUPAC name of (3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one (CID 164674382) is (3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one.
What is the SMILES notation for (3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one?
The canonical SMILES for (3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one is CN1C(=O)[C@]2(CN(C(=O)c3ccccc3)c3ccccc32)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one?
The InChIKey is HYAVYICIRJTRBC-URXFXBBRSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c1-29-21(16-11-13-18(14-12-16)25(26,27)28)24(23(29)32)15-30(20-10-6-5-9-19(20)24)22(31)17-7-3-2-4-8-17/h2-14,21H,15H2,1H3/t21-,24-/m0/s1.
What are the key properties of (3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one?
(3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one has a molecular weight of 436.43 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one is sourced from PubChem (CID 164674382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).