N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide

C24H18ClF3N4O — CID 58829420

IUPACN-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4C)ccc3Cl)ccc2n1
InChIInChI=1S/C24H18ClF3N4O/c1-13-17(4-3-5-19(13)24(26,27)28)22(33)31-16-7-8-20(25)18(11-16)14-6-9-21-15(10-14)12-30-23(29-2)32-21/h3-12H,1-2H3,(H,31,33)(H,29,30,32)
InChIKeyVGNMNXLJAOXJAX-UHFFFAOYSA-N
MW470.88 g/mol
LogP6.57
Rot. Bonds4

About N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide

N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide (PubChem CID 58829420) has the molecular formula C24H18ClF3N4O and a molecular weight of 470.88 g/mol. Its IUPAC name is N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide
PubChem CID58829420
Molecular FormulaC24H18ClF3N4O
Molecular Weight470.88 g/mol
Exact Mass470.11
IUPAC NameN-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4C)ccc3Cl)ccc2n1
InChIInChI=1S/C24H18ClF3N4O/c1-13-17(4-3-5-19(13)24(26,27)28)22(33)31-16-7-8-20(25)18(11-16)14-6-9-21-15(10-14)12-30-23(29-2)32-21/h3-12H,1-2H3,(H,31,33)(H,29,30,32)
InChIKeyVGNMNXLJAOXJAX-UHFFFAOYSA-N
XLogP6.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide (CID 58829420) is N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide is CNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4C)ccc3Cl)ccc2n1.
What is the InChIKey of N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is VGNMNXLJAOXJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O/c1-13-17(4-3-5-19(13)24(26,27)28)22(33)31-16-7-8-20(25)18(11-16)14-6-9-21-15(10-14)12-30-23(29-2)32-21/h3-12H,1-2H3,(H,31,33)(H,29,30,32).
What are the key properties of N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 470.88 g/mol, XLogP of 6.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58829420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).