N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide

C22H21ClF3N3O4 — CID 155768631

IUPACN-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
SMILESCOCCCC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N3O4/c1-31-12-2-3-19(30)29(32-14-16-6-10-18(23)11-7-16)13-15-4-8-17(9-5-15)20-27-21(33-28-20)22(24,25)26/h4-11H,2-3,12-14H2,1H3
InChIKeyWFOCAICMATWDQE-UHFFFAOYSA-N
MW483.87 g/mol
LogP5.30
Rot. Bonds10

About N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide

N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide (PubChem CID 155768631) has the molecular formula C22H21ClF3N3O4 and a molecular weight of 483.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
PubChem CID155768631
Molecular FormulaC22H21ClF3N3O4
Molecular Weight483.87 g/mol
Exact Mass483.12
IUPAC NameN-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
SMILESCOCCCC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N3O4/c1-31-12-2-3-19(30)29(32-14-16-6-10-18(23)11-7-16)13-15-4-8-17(9-5-15)20-27-21(33-28-20)22(24,25)26/h4-11H,2-3,12-14H2,1H3
InChIKeyWFOCAICMATWDQE-UHFFFAOYSA-N
XLogP5.30
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.87
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-propoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768248
N,3-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768779
N-butan-2-yl-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768851
1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521234
1-ethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 153399218
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pent-4-enamide
CID 155768284
(2E)-N-methoxy-2-methoxyimino-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 137366634
[2-[2-methoxyethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl] acetate
CID 155768549
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768296
1-methoxy-3-methyl-3-propan-2-yl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521098
1-methoxy-3-methyl-3-(2,2,2-trifluoroethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521200

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide?
The IUPAC name of N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide (CID 155768631) is N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide is COCCCC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide?
The InChIKey is WFOCAICMATWDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O4/c1-31-12-2-3-19(30)29(32-14-16-6-10-18(23)11-7-16)13-15-4-8-17(9-5-15)20-27-21(33-28-20)22(24,25)26/h4-11H,2-3,12-14H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide?
N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide has a molecular weight of 483.87 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methoxy]-4-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 155768631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).