but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate

C16H14F3N3O4 — CID 146521126

IUPACbut-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
SMILESCC#CCOC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
InChIInChI=1S/C16H14F3N3O4/c1-3-4-9-25-15(23)22(24-2)10-11-5-7-12(8-6-11)13-20-14(26-21-13)16(17,18)19/h5-8H,9-10H2,1-2H3
InChIKeyZWJKWJGJIPJQAV-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.28
Rot. Bonds5

About but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate

but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate (PubChem CID 146521126) has the molecular formula C16H14F3N3O4 and a molecular weight of 369.30 g/mol. Its IUPAC name is but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebut-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
PubChem CID146521126
Molecular FormulaC16H14F3N3O4
Molecular Weight369.30 g/mol
Exact Mass369.09
IUPAC Namebut-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
SMILESCC#CCOC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
InChIInChI=1S/C16H14F3N3O4/c1-3-4-9-25-15(23)22(24-2)10-11-5-7-12(8-6-11)13-20-14(26-21-13)16(17,18)19/h5-8H,9-10H2,1-2H3
InChIKeyZWJKWJGJIPJQAV-UHFFFAOYSA-N
XLogP3.28
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768296
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
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pent-4-enamide
CID 155768284
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-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768792
(2E)-N-methoxy-2-methoxyimino-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 137366634
1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 158439305
1-ethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 153399218
(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide
CID 137366736

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
The IUPAC name of but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate (CID 146521126) is but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate is CC#CCOC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC.
What is the InChIKey of but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
The InChIKey is ZWJKWJGJIPJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4/c1-3-4-9-25-15(23)22(24-2)10-11-5-7-12(8-6-11)13-20-14(26-21-13)16(17,18)19/h5-8H,9-10H2,1-2H3.
What are the key properties of but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 369.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 146521126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).