2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide

C41H34Cl5F3N8O2 — CID 87610967

IUPAC2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ncnc3c(C(F)(F)F)cccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3ccc(Cl)cc23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl2F3N4O.C20H17Cl3N4O/c22-16-6-2-3-13(17(16)23)20(31)29-12-7-9-30(10-8-12)19-14-4-1-5-15(21(24,25)26)18(14)27-11-28-19;21-12-4-5-17-15(10-12)19(25-11-24-17)27-8-6-13(7-9-27)26-20(28)14-2-1-3-16(22)18(14)23/h1-6,11-12H,7-10H2,(H,29,31);1-5,10-11,13H,6-9H2,(H,26,28)
InChIKeySHUCDKIQNFYKIO-UHFFFAOYSA-N
MW905.04 g/mol
LogP10.34
Rot. Bonds6

About 2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide

2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide (PubChem CID 87610967) has the molecular formula C41H34Cl5F3N8O2 and a molecular weight of 905.04 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide
PubChem CID87610967
Molecular FormulaC41H34Cl5F3N8O2
Molecular Weight905.04 g/mol
Exact Mass902.12
IUPAC Name2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ncnc3c(C(F)(F)F)cccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3ccc(Cl)cc23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl2F3N4O.C20H17Cl3N4O/c22-16-6-2-3-13(17(16)23)20(31)29-12-7-9-30(10-8-12)19-14-4-1-5-15(21(24,25)26)18(14)27-11-28-19;21-12-4-5-17-15(10-12)19(25-11-24-17)27-8-6-13(7-9-27)26-20(28)14-2-1-3-16(22)18(14)23/h1-6,11-12H,7-10H2,(H,29,31);1-5,10-11,13H,6-9H2,(H,26,28)
InChIKeySHUCDKIQNFYKIO-UHFFFAOYSA-N
XLogP10.34
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.04
LogP ≤ 510.34
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-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide (CID 87610967) is 2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2ncnc3c(C(F)(F)F)cccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3ccc(Cl)cc23)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide?
The InChIKey is SHUCDKIQNFYKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O.C20H17Cl3N4O/c22-16-6-2-3-13(17(16)23)20(31)29-12-7-9-30(10-8-12)19-14-4-1-5-15(21(24,25)26)18(14)27-11-28-19;21-12-4-5-17-15(10-12)19(25-11-24-17)27-8-6-13(7-9-27)26-20(28)14-2-1-3-16(22)18(14)23/h1-6,11-12H,7-10H2,(H,29,31);1-5,10-11,13H,6-9H2,(H,26,28).
What are the key properties of 2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide?
2,3-dichloro-N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide has a molecular weight of 905.04 g/mol, XLogP of 10.34, 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-(6-chloroquinazolin-4-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 87610967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).