2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide

C32H30F6N6O3 — CID 53476146

IUPAC2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide
SMILESNC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C32H30F6N6O3/c33-24-16-26(35)25(34)14-21(24)13-22(15-29(45)43-10-11-44-28(17-43)41-42-31(44)32(36,37)38)40-30(46)27(39)12-19-6-8-23(9-7-19)47-18-20-4-2-1-3-5-20/h1-9,14,16,22,27H,10-13,15,17-18,39H2,(H,40,46)
InChIKeyVUAWOLCFRPLPNX-UHFFFAOYSA-N
MW660.62 g/mol
LogP4.32
Rot. Bonds11

About 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide

2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 53476146) has the molecular formula C32H30F6N6O3 and a molecular weight of 660.62 g/mol. Its IUPAC name is 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID53476146
Molecular FormulaC32H30F6N6O3
Molecular Weight660.62 g/mol
Exact Mass660.23
IUPAC Name2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide
SMILESNC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C32H30F6N6O3/c33-24-16-26(35)25(34)14-21(24)13-22(15-29(45)43-10-11-44-28(17-43)41-42-31(44)32(36,37)38)40-30(46)27(39)12-19-6-8-23(9-7-19)47-18-20-4-2-1-3-5-20/h1-9,14,16,22,27H,10-13,15,17-18,39H2,(H,40,46)
InChIKeyVUAWOLCFRPLPNX-UHFFFAOYSA-N
XLogP4.32
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide (CID 53476146) is 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide is NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is VUAWOLCFRPLPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N6O3/c33-24-16-26(35)25(34)14-21(24)13-22(15-29(45)43-10-11-44-28(17-43)41-42-31(44)32(36,37)38)40-30(46)27(39)12-19-6-8-23(9-7-19)47-18-20-4-2-1-3-5-20/h1-9,14,16,22,27H,10-13,15,17-18,39H2,(H,40,46).
What are the key properties of 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide?
2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 660.62 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 53476146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).