N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide

C42H32Cl4F8N8O2 — CID 87611673

IUPACN-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ncnc3c(F)cc(F)cc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H16Cl2F6N4O.C20H16Cl2F2N4O/c23-15-3-1-2-13(18(15)24)20(35)33-12-4-6-34(7-5-12)19-17-14(22(28,29)30)8-11(21(25,26)27)9-16(17)31-10-32-19;21-15-3-1-2-13(17(15)22)20(29)27-12-4-6-28(7-5-12)19-14-8-11(23)9-16(24)18(14)25-10-26-19/h1-3,8-10,12H,4-7H2,(H,33,35);1-3,8-10,12H,4-7H2,(H,27,29)
InChIKeyNFEGHEBGEPUREZ-UHFFFAOYSA-N
MW974.57 g/mol
LogP10.99
Rot. Bonds6

About N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide

N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide (PubChem CID 87611673) has the molecular formula C42H32Cl4F8N8O2 and a molecular weight of 974.57 g/mol. Its IUPAC name is N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide
PubChem CID87611673
Molecular FormulaC42H32Cl4F8N8O2
Molecular Weight974.57 g/mol
Exact Mass972.13
IUPAC NameN-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ncnc3c(F)cc(F)cc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H16Cl2F6N4O.C20H16Cl2F2N4O/c23-15-3-1-2-13(18(15)24)20(35)33-12-4-6-34(7-5-12)19-17-14(22(28,29)30)8-11(21(25,26)27)9-16(17)31-10-32-19;21-15-3-1-2-13(17(15)22)20(29)27-12-4-6-28(7-5-12)19-14-8-11(23)9-16(24)18(14)25-10-26-19/h1-3,8-10,12H,4-7H2,(H,33,35);1-3,8-10,12H,4-7H2,(H,27,29)
InChIKeyNFEGHEBGEPUREZ-UHFFFAOYSA-N
XLogP10.99
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.57
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide with MolForge

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Related Compounds

2,3-dichloro-N-[1-[5-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 68879893
2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 68878574
N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide
CID 161021022
N-[1-(7-anilinoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide
CID 68879453
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[6-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 161483146
methyl 4-[4-[4-[(2,3-dichlorobenzoyl)amino]piperidin-1-yl]quinazolin-7-yl]benzoate
CID 68879918
N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 87610744
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide
CID 24831481
2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879436
benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 87610883
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2,5-difluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 87611497
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 24829708

Frequently Asked Questions

What is the IUPAC name of N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide (CID 87611673) is N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide is O=C(NC1CCN(c2ncnc3c(F)cc(F)cc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide?
The InChIKey is NFEGHEBGEPUREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F6N4O.C20H16Cl2F2N4O/c23-15-3-1-2-13(18(15)24)20(35)33-12-4-6-34(7-5-12)19-17-14(22(28,29)30)8-11(21(25,26)27)9-16(17)31-10-32-19;21-15-3-1-2-13(17(15)22)20(29)27-12-4-6-28(7-5-12)19-14-8-11(23)9-16(24)18(14)25-10-26-19/h1-3,8-10,12H,4-7H2,(H,33,35);1-3,8-10,12H,4-7H2,(H,27,29).
What are the key properties of N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide?
N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide has a molecular weight of 974.57 g/mol, XLogP of 10.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 87611673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).