7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide

C23H20ClF3N4O3 — CID 142528023

IUPAC7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide
SMILESO=C(NC1CC2(c3nnc(C4CC(OC(F)(F)F)C4)o3)CC1C2)c1cnc2cc(Cl)ccc2c1
InChIInChI=1S/C23H20ClF3N4O3/c24-15-2-1-11-3-13(10-28-17(11)6-15)19(32)29-18-9-22(7-14(18)8-22)21-31-30-20(33-21)12-4-16(5-12)34-23(25,26)27/h1-3,6,10,12,14,16,18H,4-5,7-9H2,(H,29,32)
InChIKeyUCMYFNYEZKILPH-UHFFFAOYSA-N
MW492.89 g/mol
LogP4.90
Rot. Bonds5

About 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide

7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide (PubChem CID 142528023) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide
PubChem CID142528023
Molecular FormulaC23H20ClF3N4O3
Molecular Weight492.89 g/mol
Exact Mass492.12
IUPAC Name7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide
SMILESO=C(NC1CC2(c3nnc(C4CC(OC(F)(F)F)C4)o3)CC1C2)c1cnc2cc(Cl)ccc2c1
InChIInChI=1S/C23H20ClF3N4O3/c24-15-2-1-11-3-13(10-28-17(11)6-15)19(32)29-18-9-22(7-14(18)8-22)21-31-30-20(33-21)12-4-16(5-12)34-23(25,26)27/h1-3,6,10,12,14,16,18H,4-5,7-9H2,(H,29,32)
InChIKeyUCMYFNYEZKILPH-UHFFFAOYSA-N
XLogP4.90
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide?
The IUPAC name of 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide (CID 142528023) is 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide.
What is the SMILES notation for 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide?
The canonical SMILES for 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide is O=C(NC1CC2(c3nnc(C4CC(OC(F)(F)F)C4)o3)CC1C2)c1cnc2cc(Cl)ccc2c1.
What is the InChIKey of 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide?
The InChIKey is UCMYFNYEZKILPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c24-15-2-1-11-3-13(10-28-17(11)6-15)19(32)29-18-9-22(7-14(18)8-22)21-31-30-20(33-21)12-4-16(5-12)34-23(25,26)27/h1-3,6,10,12,14,16,18H,4-5,7-9H2,(H,29,32).
What are the key properties of 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide?
7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide has a molecular weight of 492.89 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide is sourced from PubChem (CID 142528023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).