[5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone

C24H20ClF3N2O2 — CID 158478508

IUPAC[5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(C(F)(F)F)ccc34)c2O1)N1CCCCC1
InChIInChI=1S/C24H20ClF3N2O2/c25-16-10-14-11-21(23(31)30-8-2-1-3-9-30)32-22(14)19(13-16)17-6-7-29-20-12-15(24(26,27)28)4-5-18(17)20/h4-7,10,12-13,21H,1-3,8-9,11H2
InChIKeyHXGVDKWOWOYGSA-UHFFFAOYSA-N
MW460.88 g/mol
LogP5.89
Rot. Bonds2

About [5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone

[5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone (PubChem CID 158478508) has the molecular formula C24H20ClF3N2O2 and a molecular weight of 460.88 g/mol. Its IUPAC name is [5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
PubChem CID158478508
Molecular FormulaC24H20ClF3N2O2
Molecular Weight460.88 g/mol
Exact Mass460.12
IUPAC Name[5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(C(F)(F)F)ccc34)c2O1)N1CCCCC1
InChIInChI=1S/C24H20ClF3N2O2/c25-16-10-14-11-21(23(31)30-8-2-1-3-9-30)32-22(14)19(13-16)17-6-7-29-20-12-15(24(26,27)28)4-5-18(17)20/h4-7,10,12-13,21H,1-3,8-9,11H2
InChIKeyHXGVDKWOWOYGSA-UHFFFAOYSA-N
XLogP5.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.88
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-quinolin-5-yloxypropan-2-yl] 2,2,2-trifluoroacetate
CID 69440628
[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate
CID 87835114
[4-Chloro-2-[(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-5-quinolin-7-ylphenyl] 2,2,2-trifluoroacetate
CID 90021128
[4-[4-(8-chloroquinolin-7-yl)-2-fluorophenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124137545
[4-[4-(8-Chloroquinolin-7-yl)-2-fluorophenoxy]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 124137546
(4,4-Difluorooxolan-2-yl)-[4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]methanone
CID 124137636
[(3S,4R)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124137677
[3-Fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 124137679
[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124137680
(4,4-Difluorooxolan-2-yl)-[4-(4-quinolin-3-ylphenoxy)piperidin-1-yl]methanone
CID 124138102
[4-[2-fluoro-4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124138115
[4-[2-Fluoro-4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 124138116

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone (CID 158478508) is [5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(C(F)(F)F)ccc34)c2O1)N1CCCCC1.
What is the InChIKey of [5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The InChIKey is HXGVDKWOWOYGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O2/c25-16-10-14-11-21(23(31)30-8-2-1-3-9-30)32-22(14)19(13-16)17-6-7-29-20-12-15(24(26,27)28)4-5-18(17)20/h4-7,10,12-13,21H,1-3,8-9,11H2.
What are the key properties of [5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
[5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone has a molecular weight of 460.88 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 158478508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).