5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

C28H29ClF3N3O4 — CID 168996960

IUPAC5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESO=C1CCc2cc(OCCN3CCC4(CC3)C(=O)Nc3ccc(Cl)cc34)cc(C(F)(F)F)c2N1C1CC(O)C1
InChIInChI=1S/C28H29ClF3N3O4/c29-17-2-3-23-21(12-17)27(26(38)33-23)5-7-34(8-6-27)9-10-39-20-11-16-1-4-24(37)35(18-13-19(36)14-18)25(16)22(15-20)28(30,31)32/h2-3,11-12,15,18-19,36H,1,4-10,13-14H2,(H,33,38)
InChIKeyXYYJDPYCHYLLHQ-UHFFFAOYSA-N
MW564.00 g/mol
LogP4.53
Rot. Bonds5

About 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168996960) has the molecular formula C28H29ClF3N3O4 and a molecular weight of 564.00 g/mol. Its IUPAC name is 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168996960
Molecular FormulaC28H29ClF3N3O4
Molecular Weight564.00 g/mol
Exact Mass563.18
IUPAC Name5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESO=C1CCc2cc(OCCN3CCC4(CC3)C(=O)Nc3ccc(Cl)cc34)cc(C(F)(F)F)c2N1C1CC(O)C1
InChIInChI=1S/C28H29ClF3N3O4/c29-17-2-3-23-21(12-17)27(26(38)33-23)5-7-34(8-6-27)9-10-39-20-11-16-1-4-24(37)35(18-13-19(36)14-18)25(16)22(15-20)28(30,31)32/h2-3,11-12,15,18-19,36H,1,4-10,13-14H2,(H,33,38)
InChIKeyXYYJDPYCHYLLHQ-UHFFFAOYSA-N
XLogP4.53
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.00
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 168996960) is 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is O=C1CCc2cc(OCCN3CCC4(CC3)C(=O)Nc3ccc(Cl)cc34)cc(C(F)(F)F)c2N1C1CC(O)C1.
What is the InChIKey of 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is XYYJDPYCHYLLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O4/c29-17-2-3-23-21(12-17)27(26(38)33-23)5-7-34(8-6-27)9-10-39-20-11-16-1-4-24(37)35(18-13-19(36)14-18)25(16)22(15-20)28(30,31)32/h2-3,11-12,15,18-19,36H,1,4-10,13-14H2,(H,33,38).
What are the key properties of 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 564.00 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[2-[[1-(3-hydroxycyclobutyl)-2-oxo-8-(trifluoromethyl)-3,4-dihydroquinolin-6-yl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168996960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).