N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide

C23H22ClF3N4O3 — CID 149467984

IUPACN-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide
SMILESCCOC(C)(C(=O)N(C)Cc1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O3/c1-4-34-22(2,23(25,26)27)20(32)31(3)13-14-10-11-17(24)16(12-14)19-28-18(29-21(33)30-19)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,28,29,30,33)
InChIKeyZAUJXPXZLDGKHL-UHFFFAOYSA-N
MW494.90 g/mol
LogP4.47
Rot. Bonds7

About N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide

N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide (PubChem CID 149467984) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide
PubChem CID149467984
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC NameN-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide
SMILESCCOC(C)(C(=O)N(C)Cc1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O3/c1-4-34-22(2,23(25,26)27)20(32)31(3)13-14-10-11-17(24)16(12-14)19-28-18(29-21(33)30-19)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,28,29,30,33)
InChIKeyZAUJXPXZLDGKHL-UHFFFAOYSA-N
XLogP4.47
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N-methylpropanamide
CID 167305099
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 136964752
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
CID 136964974
(2R)-N-[[4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
CID 136965053
6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-(4-propoxyphenyl)-1H-1,3,5-triazin-2-one
CID 158102368
[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate
CID 136964694
N-[[4-chloro-3-[4-[3-(2-methoxypropan-2-yl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159727
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclopentane-1-carboxamide
CID 136964926
N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136965048
N-[[4-chloro-3-[4-(3,5-ditert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159699
4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one
CID 158640988
N-[2-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 136965018

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide?
The IUPAC name of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide (CID 149467984) is N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide is CCOC(C)(C(=O)N(C)Cc1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(F)(F)F.
What is the InChIKey of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide?
The InChIKey is ZAUJXPXZLDGKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c1-4-34-22(2,23(25,26)27)20(32)31(3)13-14-10-11-17(24)16(12-14)19-28-18(29-21(33)30-19)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,28,29,30,33).
What are the key properties of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide?
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide has a molecular weight of 494.90 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2-ethoxy-3,3,3-trifluoro-N,2-dimethylpropanamide is sourced from PubChem (CID 149467984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).