3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide

C23H22ClF3N4O3 — CID 162611571

IUPAC3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide
SMILESCC1(C(=O)NC23CC(c4nnc(C5CC(OC(F)(F)F)C5)o4)(C2)C3)C=Cc2cc(Cl)cnc2C1
InChIInChI=1S/C23H22ClF3N4O3/c1-20(3-2-12-4-14(24)8-28-16(12)7-20)18(32)29-22-9-21(10-22,11-22)19-31-30-17(33-19)13-5-15(6-13)34-23(25,26)27/h2-4,8,13,15H,5-7,9-11H2,1H3,(H,29,32)
InChIKeyQWSPEZHNQRECOZ-UHFFFAOYSA-N
MW494.90 g/mol
LogP4.47
Rot. Bonds5

About 3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide

3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide (PubChem CID 162611571) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is 3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide.

Molecular Properties

Compound Name3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide
PubChem CID162611571
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC Name3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide
SMILESCC1(C(=O)NC23CC(c4nnc(C5CC(OC(F)(F)F)C5)o4)(C2)C3)C=Cc2cc(Cl)cnc2C1
InChIInChI=1S/C23H22ClF3N4O3/c1-20(3-2-12-4-14(24)8-28-16(12)7-20)18(32)29-22-9-21(10-22,11-22)19-31-30-17(33-19)13-5-15(6-13)34-23(25,26)27/h2-4,8,13,15H,5-7,9-11H2,1H3,(H,29,32)
InChIKeyQWSPEZHNQRECOZ-UHFFFAOYSA-N
XLogP4.47
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide?
The IUPAC name of 3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide (CID 162611571) is 3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide.
What is the SMILES notation for 3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide?
The canonical SMILES for 3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide is CC1(C(=O)NC23CC(c4nnc(C5CC(OC(F)(F)F)C5)o4)(C2)C3)C=Cc2cc(Cl)cnc2C1.
What is the InChIKey of 3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide?
The InChIKey is QWSPEZHNQRECOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c1-20(3-2-12-4-14(24)8-28-16(12)7-20)18(32)29-22-9-21(10-22,11-22)19-31-30-17(33-19)13-5-15(6-13)34-23(25,26)27/h2-4,8,13,15H,5-7,9-11H2,1H3,(H,29,32).
What are the key properties of 3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide?
3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide has a molecular weight of 494.90 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-methyl-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-8H-quinoline-7-carboxamide is sourced from PubChem (CID 162611571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).