N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide

C41H35Cl2F2N9O2 — CID 68879905

IUPACN-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide
SMILESN#Cc1cccc(C(=O)NC2CCN(c3ncnc4cc(Cl)ccc34)CC2)c1.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C21H18ClN5O.C20H17ClF2N4O/c22-16-4-5-18-19(11-16)24-13-25-20(18)27-8-6-17(7-9-27)26-21(28)15-3-1-2-14(10-15)12-23;21-13-1-2-17-18(9-13)24-11-25-19(17)27-5-3-16(4-6-27)26-20(28)12-7-14(22)10-15(23)8-12/h1-5,10-11,13,17H,6-9H2,(H,26,28);1-2,7-11,16H,3-6H2,(H,26,28)
InChIKeyWVBBEAFSRBNISG-UHFFFAOYSA-N
MW794.69 g/mol
LogP7.51
Rot. Bonds6

About N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide

N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide (PubChem CID 68879905) has the molecular formula C41H35Cl2F2N9O2 and a molecular weight of 794.69 g/mol. Its IUPAC name is N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide
PubChem CID68879905
Molecular FormulaC41H35Cl2F2N9O2
Molecular Weight794.69 g/mol
Exact Mass793.23
IUPAC NameN-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide
SMILESN#Cc1cccc(C(=O)NC2CCN(c3ncnc4cc(Cl)ccc34)CC2)c1.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C21H18ClN5O.C20H17ClF2N4O/c22-16-4-5-18-19(11-16)24-13-25-20(18)27-8-6-17(7-9-27)26-21(28)15-3-1-2-14(10-15)12-23;21-13-1-2-17-18(9-13)24-11-25-19(17)27-5-3-16(4-6-27)26-20(28)12-7-14(22)10-15(23)8-12/h1-5,10-11,13,17H,6-9H2,(H,26,28);1-2,7-11,16H,3-6H2,(H,26,28)
InChIKeyWVBBEAFSRBNISG-UHFFFAOYSA-N
XLogP7.51
TPSA140.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.69
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide?
The IUPAC name of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide (CID 68879905) is N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide?
The canonical SMILES for N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide is N#Cc1cccc(C(=O)NC2CCN(c3ncnc4cc(Cl)ccc34)CC2)c1.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide?
The InChIKey is WVBBEAFSRBNISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O.C20H17ClF2N4O/c22-16-4-5-18-19(11-16)24-13-25-20(18)27-8-6-17(7-9-27)26-21(28)15-3-1-2-14(10-15)12-23;21-13-1-2-17-18(9-13)24-11-25-19(17)27-5-3-16(4-6-27)26-20(28)12-7-14(22)10-15(23)8-12/h1-5,10-11,13,17H,6-9H2,(H,26,28);1-2,7-11,16H,3-6H2,(H,26,28).
What are the key properties of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide?
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide has a molecular weight of 794.69 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide is sourced from PubChem (CID 68879905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).