2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide

C41H35Cl4F3N8O2 — CID 87610381

IUPAC2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ncnc3cc(C(F)(F)F)ccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3ccccc23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl2F3N4O.C20H18Cl2N4O/c22-16-3-1-2-15(18(16)23)20(31)29-13-6-8-30(9-7-13)19-14-5-4-12(21(24,25)26)10-17(14)27-11-28-19;21-16-6-3-5-15(18(16)22)20(27)25-13-8-10-26(11-9-13)19-14-4-1-2-7-17(14)23-12-24-19/h1-5,10-11,13H,6-9H2,(H,29,31);1-7,12-13H,8-11H2,(H,25,27)
InChIKeyKCVUYCAVMHJUEK-UHFFFAOYSA-N
MW870.59 g/mol
LogP9.69
Rot. Bonds6

About 2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide

2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide (PubChem CID 87610381) has the molecular formula C41H35Cl4F3N8O2 and a molecular weight of 870.59 g/mol. Its IUPAC name is 2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide
PubChem CID87610381
Molecular FormulaC41H35Cl4F3N8O2
Molecular Weight870.59 g/mol
Exact Mass868.16
IUPAC Name2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ncnc3cc(C(F)(F)F)ccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3ccccc23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl2F3N4O.C20H18Cl2N4O/c22-16-3-1-2-15(18(16)23)20(31)29-13-6-8-30(9-7-13)19-14-5-4-12(21(24,25)26)10-17(14)27-11-28-19;21-16-6-3-5-15(18(16)22)20(27)25-13-8-10-26(11-9-13)19-14-4-1-2-7-17(14)23-12-24-19/h1-5,10-11,13H,6-9H2,(H,29,31);1-7,12-13H,8-11H2,(H,25,27)
InChIKeyKCVUYCAVMHJUEK-UHFFFAOYSA-N
XLogP9.69
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.59
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide (CID 87610381) is 2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2ncnc3cc(C(F)(F)F)ccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3ccccc23)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide?
The InChIKey is KCVUYCAVMHJUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O.C20H18Cl2N4O/c22-16-3-1-2-15(18(16)23)20(31)29-13-6-8-30(9-7-13)19-14-5-4-12(21(24,25)26)10-17(14)27-11-28-19;21-16-6-3-5-15(18(16)22)20(27)25-13-8-10-26(11-9-13)19-14-4-1-2-7-17(14)23-12-24-19/h1-5,10-11,13H,6-9H2,(H,29,31);1-7,12-13H,8-11H2,(H,25,27).
What are the key properties of 2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide?
2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide has a molecular weight of 870.59 g/mol, XLogP of 9.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(1-quinazolin-4-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 87610381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).