2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone

C22H19ClF3N3O2 — CID 143823812

IUPAC2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CC1CC[C@@H](Nc2cnc3ccc(Cl)cc3n2)C1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H19ClF3N3O2/c23-14-6-8-17-18(11-14)29-21(12-27-17)28-15-7-5-13(9-15)10-19(30)16-3-1-2-4-20(16)31-22(24,25)26/h1-4,6,8,11-13,15H,5,7,9-10H2,(H,28,29)/t13?,15-/m1/s1
InChIKeyJYHHTIKISYPMGX-AWKYBWMHSA-N
MW449.86 g/mol
LogP6.04
Rot. Bonds6

About 2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone

2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 143823812) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone
PubChem CID143823812
Molecular FormulaC22H19ClF3N3O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC Name2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CC1CC[C@@H](Nc2cnc3ccc(Cl)cc3n2)C1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H19ClF3N3O2/c23-14-6-8-17-18(11-14)29-21(12-27-17)28-15-7-5-13(9-15)10-19(30)16-3-1-2-4-20(16)31-22(24,25)26/h1-4,6,8,11-13,15H,5,7,9-10H2,(H,28,29)/t13?,15-/m1/s1
InChIKeyJYHHTIKISYPMGX-AWKYBWMHSA-N
XLogP6.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.86
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone (CID 143823812) is 2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone is O=C(CC1CC[C@@H](Nc2cnc3ccc(Cl)cc3n2)C1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is JYHHTIKISYPMGX-AWKYBWMHSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c23-14-6-8-17-18(11-14)29-21(12-27-17)28-15-7-5-13(9-15)10-19(30)16-3-1-2-4-20(16)31-22(24,25)26/h1-4,6,8,11-13,15H,5,7,9-10H2,(H,28,29)/t13?,15-/m1/s1.
What are the key properties of 2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone?
2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 449.86 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(7-chloroquinoxalin-2-yl)amino]cyclopentyl]-1-[2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 143823812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).