4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one

C31H30F6N6O3 — CID 154825699

IUPAC4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccccc3[C@H]2COc2cccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2)C1C(F)(F)F
InChIInChI=1S/C31H30F6N6O3/c32-30(33,34)21-8-9-26(38-15-21)41-10-12-42(13-11-41)29(45)19-5-3-6-22(14-19)46-18-25-23-7-2-1-4-20(23)17-43(25)24-16-39-40-28(44)27(24)31(35,36)37/h1-9,14-15,24-25,27,39H,10-13,16-18H2,(H,40,44)/t24?,25-,27?/m1/s1
InChIKeyQKOZOZLQIQBSAT-JEUPEJDTSA-N
MW648.61 g/mol
LogP4.18
Rot. Bonds6

About 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one

4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one (PubChem CID 154825699) has the molecular formula C31H30F6N6O3 and a molecular weight of 648.61 g/mol. Its IUPAC name is 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
PubChem CID154825699
Molecular FormulaC31H30F6N6O3
Molecular Weight648.61 g/mol
Exact Mass648.23
IUPAC Name4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccccc3[C@H]2COc2cccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2)C1C(F)(F)F
InChIInChI=1S/C31H30F6N6O3/c32-30(33,34)21-8-9-26(38-15-21)41-10-12-42(13-11-41)29(45)19-5-3-6-22(14-19)46-18-25-23-7-2-1-4-20(23)17-43(25)24-16-39-40-28(44)27(24)31(35,36)37/h1-9,14-15,24-25,27,39H,10-13,16-18H2,(H,40,44)/t24?,25-,27?/m1/s1
InChIKeyQKOZOZLQIQBSAT-JEUPEJDTSA-N
XLogP4.18
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.61
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one with MolForge

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Related Compounds

3-[3-oxo-7-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334013
3-[7-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156014087
trans-N-(4-{2-[4-(2,3-Dihydro-benzofuran-4-yl)-piperidin-1-yl]-ethyl}-cyclohexyl)-6-morpholin-4-yl-nicotinamide
CID 67972145
US10550105, Example 18A
CID 154825685
US10550105, Example 18B
CID 154825686
US10550105, Example 29
CID 154825697
US10550105, Example 32
CID 154825701
US10550105, Example 34
CID 154825703
US10550105, Example 35A
CID 154825704
US10550105, Example 36A
CID 154825705
US10550105, Example 39
CID 154825709
US10550105, Example 40
CID 154825710

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?
The IUPAC name of 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one (CID 154825699) is 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one.
What is the SMILES notation for 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?
The canonical SMILES for 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one is O=C1NNCC(N2Cc3ccccc3[C@H]2COc2cccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2)C1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?
The InChIKey is QKOZOZLQIQBSAT-JEUPEJDTSA-N. The full InChI is InChI=1S/C31H30F6N6O3/c32-30(33,34)21-8-9-26(38-15-21)41-10-12-42(13-11-41)29(45)19-5-3-6-22(14-19)46-18-25-23-7-2-1-4-20(23)17-43(25)24-16-39-40-28(44)27(24)31(35,36)37/h1-9,14-15,24-25,27,39H,10-13,16-18H2,(H,40,44)/t24?,25-,27?/m1/s1.
What are the key properties of 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?
4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one has a molecular weight of 648.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-5-[(1S)-1-[[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one is sourced from PubChem (CID 154825699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).