1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide

C18H20F3N5O4 — CID 90541518

IUPAC1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)NCCn3nc(C(F)(F)F)n(C)c3=O)CC2=O)c1
InChIInChI=1S/C18H20F3N5O4/c1-24-16(18(19,20)21)23-26(17(24)29)7-6-22-15(28)11-8-14(27)25(10-11)12-4-3-5-13(9-12)30-2/h3-5,9,11H,6-8,10H2,1-2H3,(H,22,28)
InChIKeyGDVQBJMBUSMQQK-UHFFFAOYSA-N
MW427.38 g/mol
LogP0.78
Rot. Bonds6

About 1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide

1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 90541518) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID90541518
Molecular FormulaC18H20F3N5O4
Molecular Weight427.38 g/mol
Exact Mass427.15
IUPAC Name1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)NCCn3nc(C(F)(F)F)n(C)c3=O)CC2=O)c1
InChIInChI=1S/C18H20F3N5O4/c1-24-16(18(19,20)21)23-26(17(24)29)7-6-22-15(28)11-8-14(27)25(10-11)12-4-3-5-13(9-12)30-2/h3-5,9,11H,6-8,10H2,1-2H3,(H,22,28)
InChIKeyGDVQBJMBUSMQQK-UHFFFAOYSA-N
XLogP0.78
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 121078859
N-[2-(cyclopropanecarbonylamino)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650892
(3R)-N-[2-(cyclopropanecarbonylamino)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29128274
N-butyl-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46556786
(3R)-N-[3-(diethylamino)propyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9376315
1-(3-methoxyphenyl)-5-oxo-N-[2-(4-oxoquinazolin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 52996715
N-(2-cyclohexylethyl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46548075
(3S)-1-(3-methoxyphenyl)-5-oxo-N-(3-piperidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 51933605
(3R)-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9375419
3-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium
CID 9375428
N-[2-[[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-1-methylindole-2-carboxamide
CID 42653320
N-[2-(2-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46558078

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 90541518) is 1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2CC(C(=O)NCCn3nc(C(F)(F)F)n(C)c3=O)CC2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GDVQBJMBUSMQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O4/c1-24-16(18(19,20)21)23-26(17(24)29)7-6-22-15(28)11-8-14(27)25(10-11)12-4-3-5-13(9-12)30-2/h3-5,9,11H,6-8,10H2,1-2H3,(H,22,28).
What are the key properties of 1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 427.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 90541518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).