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

C23H16F4N4O2 — CID 58829224

IUPACN-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C23H16F4N4O2/c1-33-19-8-6-14(30-21(32)15-3-2-4-17(20(15)24)23(25,26)27)10-16(19)12-5-7-18-13(9-12)11-29-22(28)31-18/h2-11H,1H3,(H,30,32)(H2,28,29,31)
InChIKeyVPRPBRSMJMMZAQ-UHFFFAOYSA-N
MW456.40 g/mol
LogP5.30
Rot. Bonds4

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

N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58829224) has the molecular formula C23H16F4N4O2 and a molecular weight of 456.40 g/mol. Its IUPAC name is N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58829224
Molecular FormulaC23H16F4N4O2
Molecular Weight456.40 g/mol
Exact Mass456.12
IUPAC NameN-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C23H16F4N4O2/c1-33-19-8-6-14(30-21(32)15-3-2-4-17(20(15)24)23(25,26)27)10-16(19)12-5-7-18-13(9-12)11-29-22(28)31-18/h2-11H,1H3,(H,30,32)(H2,28,29,31)
InChIKeyVPRPBRSMJMMZAQ-UHFFFAOYSA-N
XLogP5.30
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 58829224) is N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide is COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is VPRPBRSMJMMZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O2/c1-33-19-8-6-14(30-21(32)15-3-2-4-17(20(15)24)23(25,26)27)10-16(19)12-5-7-18-13(9-12)11-29-22(28)31-18/h2-11H,1H3,(H,30,32)(H2,28,29,31).
What are the key properties of N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 456.40 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoquinazolin-6-yl)-4-methoxyphenyl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58829224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).