4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate

C14H15F3N4O4 — CID 151810450

IUPAC4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate
SMILESNC(=O)OCCCCNc1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F
InChIInChI=1S/C14H15F3N4O4/c15-14(16,17)9-4-3-8(11-20-21-13(23)25-11)7-10(9)19-5-1-2-6-24-12(18)22/h3-4,7,19H,1-2,5-6H2,(H2,18,22)(H,21,23)
InChIKeySAMQITLNDCQOQY-UHFFFAOYSA-N
MW360.29 g/mol
LogP2.34
Rot. Bonds7

About 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate

4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate (PubChem CID 151810450) has the molecular formula C14H15F3N4O4 and a molecular weight of 360.29 g/mol. Its IUPAC name is 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate.

Molecular Properties

Compound Name4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate
PubChem CID151810450
Molecular FormulaC14H15F3N4O4
Molecular Weight360.29 g/mol
Exact Mass360.10
IUPAC Name4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate
SMILESNC(=O)OCCCCNc1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F
InChIInChI=1S/C14H15F3N4O4/c15-14(16,17)9-4-3-8(11-20-21-13(23)25-11)7-10(9)19-5-1-2-6-24-12(18)22/h3-4,7,19H,1-2,5-6H2,(H2,18,22)(H,21,23)
InChIKeySAMQITLNDCQOQY-UHFFFAOYSA-N
XLogP2.34
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(Dimethylamino)phenyl]-1,3,4-oxadiazol-2-ol
CID 137773288
5-(1-Methylindolin-6-yl)-1,3,4-oxadiazol-2-ol
CID 146425077
5-(3-(Pyrrolidin-1-yl)-4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-ol
CID 146438014
5-(3-Morpholino-4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-ol
CID 152020708
N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 139972600
ethyl N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]carbamate
CID 139972609
5-[2-[4-(trifluoromethyl)anilino]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 148063939
N-[(1S,3R)-2,2-dimethyl-3-[[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]methyl]cyclobutyl]acetamide
CID 150840106
tert-butyl 6-[(1S)-1-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 152461726
5-[3-[[(1S)-2-fluoro-1-(4-fluoropiperidin-4-yl)ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 153587105
5-[3-[(4-ethylpiperidin-4-yl)methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 153587106
5-[3-[(4-fluoropiperidin-4-yl)methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 153587111

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate?
The IUPAC name of 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate (CID 151810450) is 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate.
What is the SMILES notation for 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate?
The canonical SMILES for 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate is NC(=O)OCCCCNc1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F.
What is the InChIKey of 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate?
The InChIKey is SAMQITLNDCQOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O4/c15-14(16,17)9-4-3-8(11-20-21-13(23)25-11)7-10(9)19-5-1-2-6-24-12(18)22/h3-4,7,19H,1-2,5-6H2,(H2,18,22)(H,21,23).
What are the key properties of 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate?
4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate has a molecular weight of 360.29 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]butyl carbamate is sourced from PubChem (CID 151810450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).