5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C19H25F3N4O2 — CID 154825974

IUPAC5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCN(C[C@@H]1CCCO1)c1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C19H25F3N4O2/c1-25(10-13-5-3-7-28-13)15-6-2-4-12-9-26(11-14(12)15)16-8-23-24-18(27)17(16)19(20,21)22/h2,4,6,13,16-17,23H,3,5,7-11H2,1H3,(H,24,27)/t13-,16?,17?/m0/s1
InChIKeyLEFHRJGSBTZQPB-IGEOTXOUSA-N
MW398.43 g/mol
LogP1.80
Rot. Bonds4

About 5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825974) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825974
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCN(C[C@@H]1CCCO1)c1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C19H25F3N4O2/c1-25(10-13-5-3-7-28-13)15-6-2-4-12-9-26(11-14(12)15)16-8-23-24-18(27)17(16)19(20,21)22/h2,4,6,13,16-17,23H,3,5,7-11H2,1H3,(H,24,27)/t13-,16?,17?/m0/s1
InChIKeyLEFHRJGSBTZQPB-IGEOTXOUSA-N
XLogP1.80
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825974) is 5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is CN(C[C@@H]1CCCO1)c1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is LEFHRJGSBTZQPB-IGEOTXOUSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-25(10-13-5-3-7-28-13)15-6-2-4-12-9-26(11-14(12)15)16-8-23-24-18(27)17(16)19(20,21)22/h2,4,6,13,16-17,23H,3,5,7-11H2,1H3,(H,24,27)/t13-,16?,17?/m0/s1.
What are the key properties of 5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 398.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).