N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide

C43H39Cl5N6O2 — CID 159324609

IUPACN-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide
SMILESCc1ccc(C(=O)NC2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1.O=C(NC1CCN(c2ccnc3cc(Cl)ccc23)CC1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H22ClN3O.C21H17Cl4N3O/c1-15-2-4-16(5-3-15)22(27)25-18-9-12-26(13-10-18)21-8-11-24-20-14-17(23)6-7-19(20)21;22-12-1-2-15-18(11-12)26-6-3-19(15)28-7-4-14(5-8-28)27-21(29)20-16(24)9-13(23)10-17(20)25/h2-8,11,14,18H,9-10,12-13H2,1H3,(H,25,27);1-3,6,9-11,14H,4-5,7-8H2,(H,27,29)
InChIKeyLEEUHDNCOGEGGF-UHFFFAOYSA-N
MW849.09 g/mol
LogP10.84
Rot. Bonds6

About N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide

N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide (PubChem CID 159324609) has the molecular formula C43H39Cl5N6O2 and a molecular weight of 849.09 g/mol. Its IUPAC name is N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide
PubChem CID159324609
Molecular FormulaC43H39Cl5N6O2
Molecular Weight849.09 g/mol
Exact Mass846.16
IUPAC NameN-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide
SMILESCc1ccc(C(=O)NC2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1.O=C(NC1CCN(c2ccnc3cc(Cl)ccc23)CC1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H22ClN3O.C21H17Cl4N3O/c1-15-2-4-16(5-3-15)22(27)25-18-9-12-26(13-10-18)21-8-11-24-20-14-17(23)6-7-19(20)21;22-12-1-2-15-18(11-12)26-6-3-19(15)28-7-4-14(5-8-28)27-21(29)20-16(24)9-13(23)10-17(20)25/h2-8,11,14,18H,9-10,12-13H2,1H3,(H,25,27);1-3,6,9-11,14H,4-5,7-8H2,(H,27,29)
InChIKeyLEEUHDNCOGEGGF-UHFFFAOYSA-N
XLogP10.84
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.09
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide?
The IUPAC name of N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide (CID 159324609) is N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide is Cc1ccc(C(=O)NC2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1.O=C(NC1CCN(c2ccnc3cc(Cl)ccc23)CC1)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide?
The InChIKey is LEEUHDNCOGEGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O.C21H17Cl4N3O/c1-15-2-4-16(5-3-15)22(27)25-18-9-12-26(13-10-18)21-8-11-24-20-14-17(23)6-7-19(20)21;22-12-1-2-15-18(11-12)26-6-3-19(15)28-7-4-14(5-8-28)27-21(29)20-16(24)9-13(23)10-17(20)25/h2-8,11,14,18H,9-10,12-13H2,1H3,(H,25,27);1-3,6,9-11,14H,4-5,7-8H2,(H,27,29).
What are the key properties of N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide?
N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide has a molecular weight of 849.09 g/mol, XLogP of 10.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 159324609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).