(3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C24H21ClF9N5O — CID 45263674

IUPAC(3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H20F9N5O.ClH/c25-16-11-18(27)17(26)8-13(16)7-14(34)10-20(39)37-5-6-38-21(35-36-22(38)24(31,32)33)19(37)9-12-3-1-2-4-15(12)23(28,29)30;/h1-4,8,11,14,19H,5-7,9-10,34H2;1H/t14-,19?;/m1./s1
InChIKeyGESRRLSITZLOAD-NWGPWHLASA-N
MW601.90 g/mol
LogP5.24
Rot. Bonds6

About (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 45263674) has the molecular formula C24H21ClF9N5O and a molecular weight of 601.90 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID45263674
Molecular FormulaC24H21ClF9N5O
Molecular Weight601.90 g/mol
Exact Mass601.13
IUPAC Name(3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H20F9N5O.ClH/c25-16-11-18(27)17(26)8-13(16)7-14(34)10-20(39)37-5-6-38-21(35-36-22(38)24(31,32)33)19(37)9-12-3-1-2-4-15(12)23(28,29)30;/h1-4,8,11,14,19H,5-7,9-10,34H2;1H/t14-,19?;/m1./s1
InChIKeyGESRRLSITZLOAD-NWGPWHLASA-N
XLogP5.24
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.90
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 45263674) is (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is GESRRLSITZLOAD-NWGPWHLASA-N. The full InChI is InChI=1S/C24H20F9N5O.ClH/c25-16-11-18(27)17(26)8-13(16)7-14(34)10-20(39)37-5-6-38-21(35-36-22(38)24(31,32)33)19(37)9-12-3-1-2-4-15(12)23(28,29)30;/h1-4,8,11,14,19H,5-7,9-10,34H2;1H/t14-,19?;/m1./s1.
What are the key properties of (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 601.90 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-(trifluoromethyl)-8-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 45263674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).