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

C32H27F3N4O2 — CID 59058780

IUPACN-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-n2c([C@@H](C)N(Cc3ccccn3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C32H27F3N4O2/c1-21-10-16-26(17-11-21)39-30(37-28-9-4-3-8-27(28)31(39)41)22(2)38(20-25-7-5-6-18-36-25)29(40)19-23-12-14-24(15-13-23)32(33,34)35/h3-18,22H,19-20H2,1-2H3/t22-/m1/s1
InChIKeyDCUICNCCVYCUML-JOCHJYFZSA-N
MW556.59 g/mol
LogP6.44
Rot. Bonds7

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

N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59058780) has the molecular formula C32H27F3N4O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID59058780
Molecular FormulaC32H27F3N4O2
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC NameN-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-n2c([C@@H](C)N(Cc3ccccn3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C32H27F3N4O2/c1-21-10-16-26(17-11-21)39-30(37-28-9-4-3-8-27(28)31(39)41)22(2)38(20-25-7-5-6-18-36-25)29(40)19-23-12-14-24(15-13-23)32(33,34)35/h3-18,22H,19-20H2,1-2H3/t22-/m1/s1
InChIKeyDCUICNCCVYCUML-JOCHJYFZSA-N
XLogP6.44
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58635870
N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 142179420
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 46883290
1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3943310
2-methyl-N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]propanamide
CID 42718091
N-(2-amino-2-oxoethyl)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 23401222
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 42718068
N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane
CID 162262439
2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 23401213
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 42716765
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 3274499
N-benzyl-2-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide
CID 42717250

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide (CID 59058780) is N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide is Cc1ccc(-n2c([C@@H](C)N(Cc3ccccn3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DCUICNCCVYCUML-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H27F3N4O2/c1-21-10-16-26(17-11-21)39-30(37-28-9-4-3-8-27(28)31(39)41)22(2)38(20-25-7-5-6-18-36-25)29(40)19-23-12-14-24(15-13-23)32(33,34)35/h3-18,22H,19-20H2,1-2H3/t22-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 556.59 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59058780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).