2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide

C16H18F3N5O4 — CID 146521232

IUPAC2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
InChIInChI=1S/C16H18F3N5O4/c1-20-12(25)9-23(2)15(26)24(27-3)8-10-4-6-11(7-5-10)13-21-14(28-22-13)16(17,18)19/h4-7H,8-9H2,1-3H3,(H,20,25)
InChIKeyNFTWHTKCMQHQEM-UHFFFAOYSA-N
MW401.35 g/mol
LogP1.92
Rot. Bonds6

About 2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide

2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide (PubChem CID 146521232) has the molecular formula C16H18F3N5O4 and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
PubChem CID146521232
Molecular FormulaC16H18F3N5O4
Molecular Weight401.35 g/mol
Exact Mass401.13
IUPAC Name2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
InChIInChI=1S/C16H18F3N5O4/c1-20-12(25)9-23(2)15(26)24(27-3)8-10-4-6-11(7-5-10)13-21-14(28-22-13)16(17,18)19/h4-7H,8-9H2,1-3H3,(H,20,25)
InChIKeyNFTWHTKCMQHQEM-UHFFFAOYSA-N
XLogP1.92
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-methyl-3-(2,2,2-trifluoroethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521200
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-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521234
N-[2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl]propanamide
CID 166653754
N,3-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768779
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521115
1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 158439305
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768296
(2E)-N-methoxy-2-methoxyimino-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 137366634
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768792

Frequently Asked Questions

What is the IUPAC name of 2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide (CID 146521232) is 2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide is CNC(=O)CN(C)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC.
What is the InChIKey of 2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide?
The InChIKey is NFTWHTKCMQHQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O4/c1-20-12(25)9-23(2)15(26)24(27-3)8-10-4-6-11(7-5-10)13-21-14(28-22-13)16(17,18)19/h4-7H,8-9H2,1-3H3,(H,20,25).
What are the key properties of 2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide?
2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide has a molecular weight of 401.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide is sourced from PubChem (CID 146521232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).