N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide

C21H23ClF3N5O4 — CID 167345591

IUPACN-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide
SMILESO=C(COC1CC(OC(F)(F)F)C1)NN1CCN(C(=O)Nc2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H23ClF3N5O4/c22-14-2-3-17-13(9-14)1-4-18(26-17)27-20(32)29-5-7-30(8-6-29)28-19(31)12-33-15-10-16(11-15)34-21(23,24)25/h1-4,9,15-16H,5-8,10-12H2,(H,28,31)(H,26,27,32)
InChIKeyFQZJLKVSMVETCN-UHFFFAOYSA-N
MW501.89 g/mol
LogP3.15
Rot. Bonds6

About N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide

N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide (PubChem CID 167345591) has the molecular formula C21H23ClF3N5O4 and a molecular weight of 501.89 g/mol. Its IUPAC name is N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide
PubChem CID167345591
Molecular FormulaC21H23ClF3N5O4
Molecular Weight501.89 g/mol
Exact Mass501.14
IUPAC NameN-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide
SMILESO=C(COC1CC(OC(F)(F)F)C1)NN1CCN(C(=O)Nc2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H23ClF3N5O4/c22-14-2-3-17-13(9-14)1-4-18(26-17)27-20(32)29-5-7-30(8-6-29)28-19(31)12-33-15-10-16(11-15)34-21(23,24)25/h1-4,9,15-16H,5-8,10-12H2,(H,28,31)(H,26,27,32)
InChIKeyFQZJLKVSMVETCN-UHFFFAOYSA-N
XLogP3.15
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.89
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]piperidine-1-carboxamide
CID 167345602
6-chloro-N-[1-[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]piperidin-4-yl]quinoline-2-carboxamide
CID 139517687
1-[(6-chloroquinolin-2-yl)-[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperidine-4-carboxamide
CID 166158779
(2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide
CID 155254373
1-amino-N-(6-chloroquinolin-2-yl)piperidine-4-carboxamide
CID 166158823
2-(4-chloro-3-fluorophenoxy)-N-[1-[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]piperidin-4-yl]acetamide
CID 139517499
N-[3-[1-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 137491613
N-[[4-[(6-chloroquinolin-2-yl)carbamoyl]cyclohexyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166158850
[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl carbamate
CID 175221856
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146458048
2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide
CID 142528140
N-[3-[4-(4-chloro-2,3-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 137480196

Frequently Asked Questions

What is the IUPAC name of N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide?
The IUPAC name of N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide (CID 167345591) is N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide.
What is the SMILES notation for N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide?
The canonical SMILES for N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide is O=C(COC1CC(OC(F)(F)F)C1)NN1CCN(C(=O)Nc2ccc3cc(Cl)ccc3n2)CC1.
What is the InChIKey of N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide?
The InChIKey is FQZJLKVSMVETCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O4/c22-14-2-3-17-13(9-14)1-4-18(26-17)27-20(32)29-5-7-30(8-6-29)28-19(31)12-33-15-10-16(11-15)34-21(23,24)25/h1-4,9,15-16H,5-8,10-12H2,(H,28,31)(H,26,27,32).
What are the key properties of N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide?
N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide has a molecular weight of 501.89 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloroquinolin-2-yl)-4-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]piperazine-1-carboxamide is sourced from PubChem (CID 167345591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).