3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C19H11ClF3N3O3 — CID 71042743

IUPAC3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(-c2nnc(CO)o2)cc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H11ClF3N3O3/c20-15-9-12(18-26-25-17(10-27)29-18)2-1-11(15)3-8-16(28)24-14-6-4-13(5-7-14)19(21,22)23/h1-2,4-7,9,27H,10H2,(H,24,28)
InChIKeyVPCQODKIKFEMTD-UHFFFAOYSA-N
MW421.76 g/mol
LogP3.89
Rot. Bonds3

About 3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide

3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 71042743) has the molecular formula C19H11ClF3N3O3 and a molecular weight of 421.76 g/mol. Its IUPAC name is 3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound Name3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID71042743
Molecular FormulaC19H11ClF3N3O3
Molecular Weight421.76 g/mol
Exact Mass421.04
IUPAC Name3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(-c2nnc(CO)o2)cc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H11ClF3N3O3/c20-15-9-12(18-26-25-17(10-27)29-18)2-1-11(15)3-8-16(28)24-14-6-4-13(5-7-14)19(21,22)23/h1-2,4-7,9,27H,10H2,(H,24,28)
InChIKeyVPCQODKIKFEMTD-UHFFFAOYSA-N
XLogP3.89
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.76
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of 3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 71042743) is 3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for 3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for 3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide is O=C(C#Cc1ccc(-c2nnc(CO)o2)cc1Cl)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is VPCQODKIKFEMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O3/c20-15-9-12(18-26-25-17(10-27)29-18)2-1-11(15)3-8-16(28)24-14-6-4-13(5-7-14)19(21,22)23/h1-2,4-7,9,27H,10H2,(H,24,28).
What are the key properties of 3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 421.76 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 71042743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).