(3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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

C32H29F6N5O — CID 164887993

IUPAC(3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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(C[C@@H](Cc1cc(F)c(F)cc1F)N(C/C=C/c1ccccc1)Cc1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C32H29F6N5O/c33-26-19-28(35)27(34)17-24(26)16-25(18-30(44)42-14-15-43-29(21-42)39-40-31(43)32(36,37)38)41(20-23-10-5-2-6-11-23)13-7-12-22-8-3-1-4-9-22/h1-12,17,19,25H,13-16,18,20-21H2/b12-7+/t25-/m1/s1
InChIKeyFQYNOIYQVXLKSI-VISBSAOHSA-N
MW613.61 g/mol
LogP6.27
Rot. Bonds10

About (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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

(3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 164887993) has the molecular formula C32H29F6N5O and a molecular weight of 613.61 g/mol. Its IUPAC name is (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 Name(3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 CID164887993
Molecular FormulaC32H29F6N5O
Molecular Weight613.61 g/mol
Exact Mass613.23
IUPAC Name(3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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(C[C@@H](Cc1cc(F)c(F)cc1F)N(C/C=C/c1ccccc1)Cc1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C32H29F6N5O/c33-26-19-28(35)27(34)17-24(26)16-25(18-30(44)42-14-15-43-29(21-42)39-40-31(43)32(36,37)38)41(20-23-10-5-2-6-11-23)13-7-12-22-8-3-1-4-9-22/h1-12,17,19,25H,13-16,18,20-21H2/b12-7+/t25-/m1/s1
InChIKeyFQYNOIYQVXLKSI-VISBSAOHSA-N
XLogP6.27
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sitagliptin
CID 4369359
Sitagliptin Phosphate Monohydrate
CID 11591741
Sitagliptin hydrochloride
CID 11476287
Sitagliptin Phosphate Anhydrous
CID 6451150
3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 11306691
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]butan-1-one hydrochloride
CID 9843297
(2R)-4-[(8R)-8-Methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-A]pyrazin-7(8H)-YL]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 23661697
(1R)-1-(3,4-difluorobenzyl)-3-(5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropylamine hydrochloride
CID 9966883
(1R)-1-(3,4-difluorobenzyl)-3-(3-ethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropylamine hydrochloride
CID 10132535
(1R)-1-(3,4-difluorobenzyl)-3-oxo-3-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]propylamine hydrochloride
CID 10157141
7-[(3R)-3-Amino-4-(2,5-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 10222794
(1R)-3-(5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxo-1-(2,4,5-trifluorobenzyl)propylamine hydrochloride
CID 11441300

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 164887993) is (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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(C[C@@H](Cc1cc(F)c(F)cc1F)N(C/C=C/c1ccccc1)Cc1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 FQYNOIYQVXLKSI-VISBSAOHSA-N. The full InChI is InChI=1S/C32H29F6N5O/c33-26-19-28(35)27(34)17-24(26)16-25(18-30(44)42-14-15-43-29(21-42)39-40-31(43)32(36,37)38)41(20-23-10-5-2-6-11-23)13-7-12-22-8-3-1-4-9-22/h1-12,17,19,25H,13-16,18,20-21H2/b12-7+/t25-/m1/s1.
What are the key properties of (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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?
(3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 613.61 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-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 164887993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).