N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide

C20H25F3N6O2 — CID 142406681

IUPACN-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
SMILESCOc1ccc2c(c1)nc(NCCCCNC(=O)CC(C)C)c1nnc(C(F)(F)F)n12
InChIInChI=1S/C20H25F3N6O2/c1-12(2)10-16(30)24-8-4-5-9-25-17-18-27-28-19(20(21,22)23)29(18)15-7-6-13(31-3)11-14(15)26-17/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,24,30)(H,25,26)
InChIKeyHWBJNDXGZFCSCZ-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.66
Rot. Bonds9

About N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide

N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide (PubChem CID 142406681) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
PubChem CID142406681
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC NameN-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
SMILESCOc1ccc2c(c1)nc(NCCCCNC(=O)CC(C)C)c1nnc(C(F)(F)F)n12
InChIInChI=1S/C20H25F3N6O2/c1-12(2)10-16(30)24-8-4-5-9-25-17-18-27-28-19(20(21,22)23)29(18)15-7-6-13(31-3)11-14(15)26-17/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,24,30)(H,25,26)
InChIKeyHWBJNDXGZFCSCZ-UHFFFAOYSA-N
XLogP3.66
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(Piperidin-4-Ylmethyl)-3-[3-(Trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-B]pyridin-5-Amine
CID 53372541
3H-1,2,3-Triazolo[4,5-b]pyridin-5-amine, 7-methoxy-N-(4-piperidinylmethyl)-3-[3-(trifluoromethoxy)phenyl]-
CID 53372790
N-[2-(2-ethoxy-6-methoxybenzimidazol-1-yl)ethyl]butanamide
CID 139451763
N-[2-(2-ethoxy-6-methoxybenzimidazol-1-yl)ethyl]cyclopropanecarboxamide
CID 139451780
Ethyl-(1-ethyl-8-methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-amine
CID 13385738
7-Methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-ylamine
CID 13385807
1-Ethyl-7-methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-ylamine
CID 13385828
6-Fluoro-1-(2-fluoro-5-methoxyphenyl)-8-methoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine
CID 46198523
6-Fluoro-8-methoxy-1-(2-methoxyphenyl)-3-methylimidazo[5,1-c][1,2,4]benzotriazine
CID 46200877
(1-Methyl-piperidin-4-ylmethyl)-[3-(3-trifluoromethoxy-phenyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl]-amine
CID 53372540
N-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 53372791
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 53372792

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide (CID 142406681) is N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide is COc1ccc2c(c1)nc(NCCCCNC(=O)CC(C)C)c1nnc(C(F)(F)F)n12.
What is the InChIKey of N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?
The InChIKey is HWBJNDXGZFCSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-12(2)10-16(30)24-8-4-5-9-25-17-18-27-28-19(20(21,22)23)29(18)15-7-6-13(31-3)11-14(15)26-17/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,24,30)(H,25,26).
What are the key properties of N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?
N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide has a molecular weight of 438.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-methoxy-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide is sourced from PubChem (CID 142406681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).