N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine

C29H18ClF6N3 — CID 139208743

IUPACN-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
SMILESFC(F)(F)c1cc(-c2ccc(CNc3cccc4nc(-c5ccccc5C(F)(F)F)ncc34)cc2)ccc1Cl
InChIInChI=1S/C29H18ClF6N3/c30-24-13-12-19(14-23(24)29(34,35)36)18-10-8-17(9-11-18)15-37-25-6-3-7-26-21(25)16-38-27(39-26)20-4-1-2-5-22(20)28(31,32)33/h1-14,16,37H,15H2
InChIKeyLYPFXOGRMGPMCT-UHFFFAOYSA-N
MW557.93 g/mol
LogP9.27
Rot. Bonds5

About N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine

N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (PubChem CID 139208743) has the molecular formula C29H18ClF6N3 and a molecular weight of 557.93 g/mol. Its IUPAC name is N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine.

Molecular Properties

Compound NameN-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
PubChem CID139208743
Molecular FormulaC29H18ClF6N3
Molecular Weight557.93 g/mol
Exact Mass557.11
IUPAC NameN-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
SMILESFC(F)(F)c1cc(-c2ccc(CNc3cccc4nc(-c5ccccc5C(F)(F)F)ncc34)cc2)ccc1Cl
InChIInChI=1S/C29H18ClF6N3/c30-24-13-12-19(14-23(24)29(34,35)36)18-10-8-17(9-11-18)15-37-25-6-3-7-26-21(25)16-38-27(39-26)20-4-1-2-5-22(20)28(31,32)33/h1-14,16,37H,15H2
InChIKeyLYPFXOGRMGPMCT-UHFFFAOYSA-N
XLogP9.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.93
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine 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-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The IUPAC name of N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (CID 139208743) is N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine.
What is the SMILES notation for N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The canonical SMILES for N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine is FC(F)(F)c1cc(-c2ccc(CNc3cccc4nc(-c5ccccc5C(F)(F)F)ncc34)cc2)ccc1Cl.
What is the InChIKey of N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The InChIKey is LYPFXOGRMGPMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF6N3/c30-24-13-12-19(14-23(24)29(34,35)36)18-10-8-17(9-11-18)15-37-25-6-3-7-26-21(25)16-38-27(39-26)20-4-1-2-5-22(20)28(31,32)33/h1-14,16,37H,15H2.
What are the key properties of N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine has a molecular weight of 557.93 g/mol, XLogP of 9.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine is sourced from PubChem (CID 139208743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).