2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C20H19F3N4O5 — CID 122268674

IUPAC2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCOc1cccc2cc(C(=O)N3CCC(n4nc(C(F)(F)F)n(C)c4=O)CC3)c(=O)oc12
InChIInChI=1S/C20H19F3N4O5/c1-25-18(20(21,22)23)24-27(19(25)30)12-6-8-26(9-7-12)16(28)13-10-11-4-3-5-14(31-2)15(11)32-17(13)29/h3-5,10,12H,6-9H2,1-2H3
InChIKeyHTWHBMVDHCUPMA-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.19
Rot. Bonds3

About 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268674) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268674
Molecular FormulaC20H19F3N4O5
Molecular Weight452.39 g/mol
Exact Mass452.13
IUPAC Name2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCOc1cccc2cc(C(=O)N3CCC(n4nc(C(F)(F)F)n(C)c4=O)CC3)c(=O)oc12
InChIInChI=1S/C20H19F3N4O5/c1-25-18(20(21,22)23)24-27(19(25)30)12-6-8-26(9-7-12)16(28)13-10-11-4-3-5-14(31-2)15(11)32-17(13)29/h3-5,10,12H,6-9H2,1-2H3
InChIKeyHTWHBMVDHCUPMA-UHFFFAOYSA-N
XLogP2.19
TPSA99.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-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

3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 99987932
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
1-(8-methoxy-2-oxochromene-3-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 26462498
8-methoxy-3-(4-pyridazin-3-yloxypiperidine-1-carbonyl)chromen-2-one
CID 71799381
8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one
CID 72720367
3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one
CID 121017574
8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 146078620
8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 129416514
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
CID 32903287

Frequently Asked Questions

What is the IUPAC name of 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268674) is 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is COc1cccc2cc(C(=O)N3CCC(n4nc(C(F)(F)F)n(C)c4=O)CC3)c(=O)oc12.
What is the InChIKey of 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is HTWHBMVDHCUPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c1-25-18(20(21,22)23)24-27(19(25)30)12-6-8-26(9-7-12)16(28)13-10-11-4-3-5-14(31-2)15(11)32-17(13)29/h3-5,10,12H,6-9H2,1-2H3.
What are the key properties of 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 452.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).