2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

C19H16F3N3O2 — CID 154664126

IUPAC2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(N[C@H]3CCc4ccccc43)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C19H16F3N3O2/c20-19(21,22)14-9-12(18-25-24-17(26)10-27-18)6-8-16(14)23-15-7-5-11-3-1-2-4-13(11)15/h1-4,6,8-9,15,23H,5,7,10H2,(H,24,26)/t15-/m0/s1
InChIKeyADKRHZBVFMRRGN-HNNXBMFYSA-N
MW375.35 g/mol
LogP3.61
Rot. Bonds3

About 2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 154664126) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID154664126
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(N[C@H]3CCc4ccccc43)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C19H16F3N3O2/c20-19(21,22)14-9-12(18-25-24-17(26)10-27-18)6-8-16(14)23-15-7-5-11-3-1-2-4-13(11)15/h1-4,6,8-9,15,23H,5,7,10H2,(H,24,26)/t15-/m0/s1
InChIKeyADKRHZBVFMRRGN-HNNXBMFYSA-N
XLogP3.61
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664103
2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one
CID 13365861
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 43119403
1-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-1,5-diamine
CID 79735267
5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463024
4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 68927590
N-(2-bromo-4-chlorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 81263302
N-[2-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-inden-1-amine
CID 43676731
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 43195451
N-(2,3-dihydro-1H-inden-1-yl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 46082792
5-[4-[[(2S)-oxetan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 151530364
N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-inden-1-amine
CID 24702173

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 154664126) is 2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is O=C1COC(c2ccc(N[C@H]3CCc4ccccc43)c(C(F)(F)F)c2)=NN1.
What is the InChIKey of 2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is ADKRHZBVFMRRGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c20-19(21,22)14-9-12(18-25-24-17(26)10-27-18)6-8-16(14)23-15-7-5-11-3-1-2-4-13(11)15/h1-4,6,8-9,15,23H,5,7,10H2,(H,24,26)/t15-/m0/s1.
What are the key properties of 2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 375.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 154664126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).