3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C23H21F6N5O2 — CID 11375715

IUPAC3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESO=C(CC(Cc1cc(F)c(F)cc1F)NOCc1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H21F6N5O2/c24-17-11-19(26)18(25)9-15(17)8-16(32-36-13-14-4-2-1-3-5-14)10-21(35)33-6-7-34-20(12-33)30-31-22(34)23(27,28)29/h1-5,9,11,16,32H,6-8,10,12-13H2
InChIKeyNKIZRMVOODPILY-UHFFFAOYSA-N
MW513.44 g/mol
LogP3.78
Rot. Bonds8

About 3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 11375715) has the molecular formula C23H21F6N5O2 and a molecular weight of 513.44 g/mol. Its IUPAC name is 3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID11375715
Molecular FormulaC23H21F6N5O2
Molecular Weight513.44 g/mol
Exact Mass513.16
IUPAC Name3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESO=C(CC(Cc1cc(F)c(F)cc1F)NOCc1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H21F6N5O2/c24-17-11-19(26)18(25)9-15(17)8-16(32-36-13-14-4-2-1-3-5-14)10-21(35)33-6-7-34-20(12-33)30-31-22(34)23(27,28)29/h1-5,9,11,16,32H,6-8,10,12-13H2
InChIKeyNKIZRMVOODPILY-UHFFFAOYSA-N
XLogP3.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 11375715) is 3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is O=C(CC(Cc1cc(F)c(F)cc1F)NOCc1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is NKIZRMVOODPILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O2/c24-17-11-19(26)18(25)9-15(17)8-16(32-36-13-14-4-2-1-3-5-14)10-21(35)33-6-7-34-20(12-33)30-31-22(34)23(27,28)29/h1-5,9,11,16,32H,6-8,10,12-13H2.
What are the key properties of 3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 513.44 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxyamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 11375715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).