4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one

C27H25F6N7O3 — CID 154826046

IUPAC4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccccc3[C@H]2COc2cccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c2)C1C(F)(F)F
InChIInChI=1S/C27H25F6N7O3/c28-26(29,30)22-19(11-34-36-23(22)41)40-12-16-4-1-2-7-18(16)20(40)14-43-17-6-3-5-15(10-17)24(42)38-8-9-39-21(13-38)35-37-25(39)27(31,32)33/h1-7,10,19-20,22,34H,8-9,11-14H2,(H,36,41)/t19?,20-,22?/m1/s1
InChIKeyKCRHHOBDHLNUBO-SNCIUUNGSA-N
MW609.53 g/mol
LogP3.07
Rot. Bonds5

About 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one

4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one (PubChem CID 154826046) has the molecular formula C27H25F6N7O3 and a molecular weight of 609.53 g/mol. Its IUPAC name is 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
PubChem CID154826046
Molecular FormulaC27H25F6N7O3
Molecular Weight609.53 g/mol
Exact Mass609.19
IUPAC Name4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccccc3[C@H]2COc2cccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c2)C1C(F)(F)F
InChIInChI=1S/C27H25F6N7O3/c28-26(29,30)22-19(11-34-36-23(22)41)40-12-16-4-1-2-7-18(16)20(40)14-43-17-6-3-5-15(10-17)24(42)38-8-9-39-21(13-38)35-37-25(39)27(31,32)33/h1-7,10,19-20,22,34H,8-9,11-14H2,(H,36,41)/t19?,20-,22?/m1/s1
InChIKeyKCRHHOBDHLNUBO-SNCIUUNGSA-N
XLogP3.07
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?
The IUPAC name of 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one (CID 154826046) is 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one.
What is the SMILES notation for 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?
The canonical SMILES for 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one is O=C1NNCC(N2Cc3ccccc3[C@H]2COc2cccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c2)C1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?
The InChIKey is KCRHHOBDHLNUBO-SNCIUUNGSA-N. The full InChI is InChI=1S/C27H25F6N7O3/c28-26(29,30)22-19(11-34-36-23(22)41)40-12-16-4-1-2-7-18(16)20(40)14-43-17-6-3-5-15(10-17)24(42)38-8-9-39-21(13-38)35-37-25(39)27(31,32)33/h1-7,10,19-20,22,34H,8-9,11-14H2,(H,36,41)/t19?,20-,22?/m1/s1.
What are the key properties of 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?
4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one has a molecular weight of 609.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-5-[(1S)-1-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one is sourced from PubChem (CID 154826046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).