[5-chloro-7-(6-fluoroquinolin-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

C47H40Cl2F4N4O4 — CID 158478506

IUPAC[5-chloro-7-(6-fluoroquinolin-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
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(C(F)(F)F)ccc34)c2O1)N1CCCCC1.O=C(C1Cc2cc(Cl)cc(-c3ccnc4ccc(F)cc34)c2O1)N1CCCCC1
InChIInChI=1S/C24H20ClF3N2O2.C23H20ClFN2O2/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;24-15-10-14-11-21(23(28)27-8-2-1-3-9-27)29-22(14)19(12-15)17-6-7-26-20-5-4-16(25)13-18(17)20/h4-7,10,12-13,21H,1-3,8-9,11H2;4-7,10,12-13,21H,1-3,8-9,11H2
InChIKeyHHFSMUJVTMHLPT-UHFFFAOYSA-N
MW871.76 g/mol
LogP10.90
Rot. Bonds4

About [5-chloro-7-(6-fluoroquinolin-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

[5-chloro-7-(6-fluoroquinolin-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 158478506) has the molecular formula C47H40Cl2F4N4O4 and a molecular weight of 871.76 g/mol. Its IUPAC name is [5-chloro-7-(6-fluoroquinolin-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.

Molecular Properties

Compound Name[5-chloro-7-(6-fluoroquinolin-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 CID158478506
Molecular FormulaC47H40Cl2F4N4O4
Molecular Weight871.76 g/mol
Exact Mass870.24
IUPAC Name[5-chloro-7-(6-fluoroquinolin-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
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(C(F)(F)F)ccc34)c2O1)N1CCCCC1.O=C(C1Cc2cc(Cl)cc(-c3ccnc4ccc(F)cc34)c2O1)N1CCCCC1
InChIInChI=1S/C24H20ClF3N2O2.C23H20ClFN2O2/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;24-15-10-14-11-21(23(28)27-8-2-1-3-9-27)29-22(14)19(12-15)17-6-7-26-20-5-4-16(25)13-18(17)20/h4-7,10,12-13,21H,1-3,8-9,11H2;4-7,10,12-13,21H,1-3,8-9,11H2
InChIKeyHHFSMUJVTMHLPT-UHFFFAOYSA-N
XLogP10.90
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.76
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-chloro-7-(6-fluoroquinolin-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 with MolForge

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Launch Full Analysis

Related Compounds

[5-Chloro-7-(8-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157819118
[5-Chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157856483
[5-Chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158478507
[5-Chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158478508
[5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;[5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carbonitrile;[5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158968591
[5-Chloro-7-(8-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 159068685
[5-Chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 159326964
[5-chloro-7-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;[5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;[5-chloro-7-(5,6,7,8-tetrahydroquinolin-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
CID 159445894
[5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;[5-chloro-7-[7-(hydroxymethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-6-carbonitrile;[5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 159719822
[(2S)-5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 160248105
[(2R)-5-chloro-7-(6-fluoroquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 160248106
[(2S)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[7-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 160276632

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(6-fluoroquinolin-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?
The IUPAC name of [5-chloro-7-(6-fluoroquinolin-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 (CID 158478506) is [5-chloro-7-(6-fluoroquinolin-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.
What is the SMILES notation for [5-chloro-7-(6-fluoroquinolin-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?
The canonical SMILES for [5-chloro-7-(6-fluoroquinolin-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 is O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(C(F)(F)F)ccc34)c2O1)N1CCCCC1.O=C(C1Cc2cc(Cl)cc(-c3ccnc4ccc(F)cc34)c2O1)N1CCCCC1.
What is the InChIKey of [5-chloro-7-(6-fluoroquinolin-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?
The InChIKey is HHFSMUJVTMHLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O2.C23H20ClFN2O2/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;24-15-10-14-11-21(23(28)27-8-2-1-3-9-27)29-22(14)19(12-15)17-6-7-26-20-5-4-16(25)13-18(17)20/h4-7,10,12-13,21H,1-3,8-9,11H2;4-7,10,12-13,21H,1-3,8-9,11H2.
What are the key properties of [5-chloro-7-(6-fluoroquinolin-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?
[5-chloro-7-(6-fluoroquinolin-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 871.76 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-(6-fluoroquinolin-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 is sourced from PubChem (CID 158478506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).