2-[1-(4-methoxyphenyl)ethylamino]-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

C25H25F6N5O2 — CID 118472582

IUPAC2-[1-(4-methoxyphenyl)ethylamino]-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
SMILESCOc1ccc(C(C)NC(CCc2cc(F)c(F)cc2F)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C25H25F6N5O2/c1-14(15-3-6-17(38-2)7-4-15)32-21(8-5-16-11-19(27)20(28)12-18(16)26)23(37)35-9-10-36-22(13-35)33-34-24(36)25(29,30)31/h3-4,6-7,11-12,14,21,32H,5,8-10,13H2,1-2H3
InChIKeyHBNBAHQVXAQSEV-UHFFFAOYSA-N
MW541.50 g/mol
LogP4.42
Rot. Bonds8

About 2-[1-(4-methoxyphenyl)ethylamino]-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

2-[1-(4-methoxyphenyl)ethylamino]-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 118472582) has the molecular formula C25H25F6N5O2 and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)ethylamino]-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 Name2-[1-(4-methoxyphenyl)ethylamino]-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 CID118472582
Molecular FormulaC25H25F6N5O2
Molecular Weight541.50 g/mol
Exact Mass541.19
IUPAC Name2-[1-(4-methoxyphenyl)ethylamino]-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
SMILESCOc1ccc(C(C)NC(CCc2cc(F)c(F)cc2F)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C25H25F6N5O2/c1-14(15-3-6-17(38-2)7-4-15)32-21(8-5-16-11-19(27)20(28)12-18(16)26)23(37)35-9-10-36-22(13-35)33-34-24(36)25(29,30)31/h3-4,6-7,11-12,14,21,32H,5,8-10,13H2,1-2H3
InChIKeyHBNBAHQVXAQSEV-UHFFFAOYSA-N
XLogP4.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(4-methoxyphenyl)ethylamino]-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

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Related Compounds

(3R)-3-amino-1-[8-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 45265945
(R)-N-(1-(4-(4-methoxybenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl)-2-amino-2-methylpropanamide
CID 44446154
7-(4-methoxyphenyl)-2-propyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502189
7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502192
2-cyclohexyl-7-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 502195
3-Methyl-7-[4-(trifluoromethoxy)benzoyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazine
CID 53193545
(3-fluoro-4-methoxyphenyl)[3-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone
CID 53193547
3-fluoro-4-methoxy-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 71836695
1-(4-methoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 71929246
(2-fluorophenyl)-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134792027
(4-fluorophenyl)-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134792165
2-(4-fluorophenyl)-1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 134793560

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)ethylamino]-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 2-[1-(4-methoxyphenyl)ethylamino]-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 118472582) is 2-[1-(4-methoxyphenyl)ethylamino]-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 2-[1-(4-methoxyphenyl)ethylamino]-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 2-[1-(4-methoxyphenyl)ethylamino]-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 COc1ccc(C(C)NC(CCc2cc(F)c(F)cc2F)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)ethylamino]-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 HBNBAHQVXAQSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O2/c1-14(15-3-6-17(38-2)7-4-15)32-21(8-5-16-11-19(27)20(28)12-18(16)26)23(37)35-9-10-36-22(13-35)33-34-24(36)25(29,30)31/h3-4,6-7,11-12,14,21,32H,5,8-10,13H2,1-2H3.
What are the key properties of 2-[1-(4-methoxyphenyl)ethylamino]-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?
2-[1-(4-methoxyphenyl)ethylamino]-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 541.50 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)ethylamino]-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 118472582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).