N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

C34H31F3N4O3 — CID 46883291

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)CCc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C34H31F3N4O3/c1-3-44-28-17-15-27(16-18-28)41-32(39-30-9-5-4-8-29(30)33(41)43)23(2)40(22-25-7-6-20-38-21-25)31(42)19-12-24-10-13-26(14-11-24)34(35,36)37/h4-11,13-18,20-21,23H,3,12,19,22H2,1-2H3/t23-/m1/s1
InChIKeyXHIISXSXIRAPPG-HSZRJFAPSA-N
MW600.64 g/mol
LogP6.92
Rot. Bonds10

About N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 46883291) has the molecular formula C34H31F3N4O3 and a molecular weight of 600.64 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID46883291
Molecular FormulaC34H31F3N4O3
Molecular Weight600.64 g/mol
Exact Mass600.23
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)CCc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C34H31F3N4O3/c1-3-44-28-17-15-27(16-18-28)41-32(39-30-9-5-4-8-29(30)33(41)43)23(2)40(22-25-7-6-20-38-21-25)31(42)19-12-24-10-13-26(14-11-24)34(35,36)37/h4-11,13-18,20-21,23H,3,12,19,22H2,1-2H3/t23-/m1/s1
InChIKeyXHIISXSXIRAPPG-HSZRJFAPSA-N
XLogP6.92
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide 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-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (CID 46883291) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)CCc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is XHIISXSXIRAPPG-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H31F3N4O3/c1-3-44-28-17-15-27(16-18-28)41-32(39-30-9-5-4-8-29(30)33(41)43)23(2)40(22-25-7-6-20-38-21-25)31(42)19-12-24-10-13-26(14-11-24)34(35,36)37/h4-11,13-18,20-21,23H,3,12,19,22H2,1-2H3/t23-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 600.64 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 46883291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).