3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide

C22H13ClF4N4O — CID 58829277

IUPAC3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide
SMILESNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4F)ccc3Cl)ccc2n1
InChIInChI=1S/C22H13ClF4N4O/c23-16-6-4-12(20(32)30-18-3-1-2-15(19(18)24)22(25,26)27)9-14(16)11-5-7-17-13(8-11)10-29-21(28)31-17/h1-10H,(H,30,32)(H2,28,29,31)
InChIKeyKENWXFCOJHZYQI-UHFFFAOYSA-N
MW460.82 g/mol
LogP5.94
Rot. Bonds3

About 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide

3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58829277) has the molecular formula C22H13ClF4N4O and a molecular weight of 460.82 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide
PubChem CID58829277
Molecular FormulaC22H13ClF4N4O
Molecular Weight460.82 g/mol
Exact Mass460.07
IUPAC Name3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide
SMILESNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4F)ccc3Cl)ccc2n1
InChIInChI=1S/C22H13ClF4N4O/c23-16-6-4-12(20(32)30-18-3-1-2-15(19(18)24)22(25,26)27)9-14(16)11-5-7-17-13(8-11)10-29-21(28)31-17/h1-10H,(H,30,32)(H2,28,29,31)
InChIKeyKENWXFCOJHZYQI-UHFFFAOYSA-N
XLogP5.94
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.82
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide (CID 58829277) is 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide is Nc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4F)ccc3Cl)ccc2n1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KENWXFCOJHZYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N4O/c23-16-6-4-12(20(32)30-18-3-1-2-15(19(18)24)22(25,26)27)9-14(16)11-5-7-17-13(8-11)10-29-21(28)31-17/h1-10H,(H,30,32)(H2,28,29,31).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide?
3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 460.82 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58829277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).