N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide

C21H17ClF4N4O — CID 24829877

IUPACN-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H17ClF4N4O/c22-12-4-5-14-17(10-12)27-11-28-19(14)30-8-6-13(7-9-30)29-20(31)15-2-1-3-16(18(15)23)21(24,25)26/h1-5,10-11,13H,6-9H2,(H,29,31)
InChIKeyAOPFKHYGHCOSEN-UHFFFAOYSA-N
MW452.84 g/mol
LogP4.84
Rot. Bonds3

About N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 24829877) has the molecular formula C21H17ClF4N4O and a molecular weight of 452.84 g/mol. Its IUPAC name is N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID24829877
Molecular FormulaC21H17ClF4N4O
Molecular Weight452.84 g/mol
Exact Mass452.10
IUPAC NameN-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H17ClF4N4O/c22-12-4-5-14-17(10-12)27-11-28-19(14)30-8-6-13(7-9-30)29-20(31)15-2-1-3-16(18(15)23)21(24,25)26/h1-5,10-11,13H,6-9H2,(H,29,31)
InChIKeyAOPFKHYGHCOSEN-UHFFFAOYSA-N
XLogP4.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 24829877) is N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide is O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is AOPFKHYGHCOSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O/c22-12-4-5-14-17(10-12)27-11-28-19(14)30-8-6-13(7-9-30)29-20(31)15-2-1-3-16(18(15)23)21(24,25)26/h1-5,10-11,13H,6-9H2,(H,29,31).
What are the key properties of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 452.84 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24829877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).