N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide

C21H22F3N3O3 — CID 10216509

IUPACN-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide
SMILESCCCc1c(OCCCC(=O)N(C)c2ccncc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H22F3N3O3/c1-3-5-15-17(8-7-16-19(15)30-26-20(16)21(22,23)24)29-13-4-6-18(28)27(2)14-9-11-25-12-10-14/h7-12H,3-6,13H2,1-2H3
InChIKeyCGPLHRHNMOTQLA-UHFFFAOYSA-N
MW421.42 g/mol
LogP5.02
Rot. Bonds8

About N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide

N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide (PubChem CID 10216509) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide.

Molecular Properties

Compound NameN-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide
PubChem CID10216509
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC NameN-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide
SMILESCCCc1c(OCCCC(=O)N(C)c2ccncc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H22F3N3O3/c1-3-5-15-17(8-7-16-19(15)30-26-20(16)21(22,23)24)29-13-4-6-18(28)27(2)14-9-11-25-12-10-14/h7-12H,3-6,13H2,1-2H3
InChIKeyCGPLHRHNMOTQLA-UHFFFAOYSA-N
XLogP5.02
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{5-[3-(7-Propyl-3-trifluoromethylbenzo[D]isoxazol-6-yloxy)propoxy]indol-1-YL}ethanoic acid
CID 9547900
(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-[4-(pyridin-2-ylmethoxy)-phenyl]-acetic acid
CID 10208599
2-{4-[4-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)butoxy]-1H-indol-1-yl}ethanoic acid
CID 11214000
2-{4-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}ethanoic acid
CID 11329011
2-(5-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrazin-2-yl)acetic acid
CID 11503359
3-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indol-5-yl)propanoic acid
CID 11525752
3-{5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}propanoic acid
CID 11540431
2-(2-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrimidin-5-yl)acetic acid
CID 11576047
2-{6-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}ethanoic acid
CID 11612623
2-(6-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyridin-3-yl)acetic acid
CID 11619338
2-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indol-5-yl)acetic acid
CID 11669781
1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indole-5-carboxylic acid
CID 11704978

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide?
The IUPAC name of N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide (CID 10216509) is N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide.
What is the SMILES notation for N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide?
The canonical SMILES for N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide is CCCc1c(OCCCC(=O)N(C)c2ccncc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide?
The InChIKey is CGPLHRHNMOTQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-3-5-15-17(8-7-16-19(15)30-26-20(16)21(22,23)24)29-13-4-6-18(28)27(2)14-9-11-25-12-10-14/h7-12H,3-6,13H2,1-2H3.
What are the key properties of N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide?
N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide has a molecular weight of 421.42 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide is sourced from PubChem (CID 10216509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).