2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide

C22H15ClF3N5O — CID 71180519

IUPAC2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccccc1Nc1nc(-c2cccnc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H15ClF3N5O/c23-14-7-8-18-16(10-14)20(31-19(29-18)13-4-3-9-27-11-13)30-17-6-2-1-5-15(17)21(32)28-12-22(24,25)26/h1-11H,12H2,(H,28,32)(H,29,30,31)
InChIKeyHLMXUWRMLXDLGI-UHFFFAOYSA-N
MW457.84 g/mol
LogP5.38
Rot. Bonds5

About 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide

2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 71180519) has the molecular formula C22H15ClF3N5O and a molecular weight of 457.84 g/mol. Its IUPAC name is 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID71180519
Molecular FormulaC22H15ClF3N5O
Molecular Weight457.84 g/mol
Exact Mass457.09
IUPAC Name2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccccc1Nc1nc(-c2cccnc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H15ClF3N5O/c23-14-7-8-18-16(10-14)20(31-19(29-18)13-4-3-9-27-11-13)30-17-6-2-1-5-15(17)21(32)28-12-22(24,25)26/h1-11H,12H2,(H,28,32)(H,29,30,31)
InChIKeyHLMXUWRMLXDLGI-UHFFFAOYSA-N
XLogP5.38
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.84
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 71180519) is 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccccc1Nc1nc(-c2cccnc2)nc2ccc(Cl)cc12.
What is the InChIKey of 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is HLMXUWRMLXDLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O/c23-14-7-8-18-16(10-14)20(31-19(29-18)13-4-3-9-27-11-13)30-17-6-2-1-5-15(17)21(32)28-12-22(24,25)26/h1-11H,12H2,(H,28,32)(H,29,30,31).
What are the key properties of 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide?
2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 457.84 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 71180519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).