N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C31H26F3N5O2 — CID 71463554

IUPACN-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(Nc3ccc(OCCN)cc3)ncc2c1
InChIInChI=1S/C31H26F3N5O2/c1-19-5-7-25(37-29(40)21-3-2-4-23(16-21)31(32,33)34)17-27(19)20-6-12-28-22(15-20)18-36-30(39-28)38-24-8-10-26(11-9-24)41-14-13-35/h2-12,15-18H,13-14,35H2,1H3,(H,37,40)(H,36,38,39)
InChIKeyPVCFUSCWDDWVIQ-UHFFFAOYSA-N
MW557.58 g/mol
LogP6.96
Rot. Bonds8

About N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71463554) has the molecular formula C31H26F3N5O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID71463554
Molecular FormulaC31H26F3N5O2
Molecular Weight557.58 g/mol
Exact Mass557.20
IUPAC NameN-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(Nc3ccc(OCCN)cc3)ncc2c1
InChIInChI=1S/C31H26F3N5O2/c1-19-5-7-25(37-29(40)21-3-2-4-23(16-21)31(32,33)34)17-27(19)20-6-12-28-22(15-20)18-36-30(39-28)38-24-8-10-26(11-9-24)41-14-13-35/h2-12,15-18H,13-14,35H2,1H3,(H,37,40)(H,36,38,39)
InChIKeyPVCFUSCWDDWVIQ-UHFFFAOYSA-N
XLogP6.96
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 71463554) is N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(Nc3ccc(OCCN)cc3)ncc2c1.
What is the InChIKey of N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PVCFUSCWDDWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O2/c1-19-5-7-25(37-29(40)21-3-2-4-23(16-21)31(32,33)34)17-27(19)20-6-12-28-22(15-20)18-36-30(39-28)38-24-8-10-26(11-9-24)41-14-13-35/h2-12,15-18H,13-14,35H2,1H3,(H,37,40)(H,36,38,39).
What are the key properties of N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 557.58 g/mol, XLogP of 6.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71463554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).