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

C23H25ClN4O2 — CID 136965048

IUPACN-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCCc1cccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C23H25ClN4O2/c1-5-14-7-6-8-16(11-14)19-26-20(28-22(30)27-19)17-12-15(9-10-18(17)24)13-25-21(29)23(2,3)4/h6-12H,5,13H2,1-4H3,(H,25,29)(H,26,27,28,30)
InChIKeyQHZCFHLLVPUQGV-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.38
Rot. Bonds5

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

N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 136965048) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID136965048
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC NameN-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCCc1cccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C23H25ClN4O2/c1-5-14-7-6-8-16(11-14)19-26-20(28-22(30)27-19)17-12-15(9-10-18(17)24)13-25-21(29)23(2,3)4/h6-12H,5,13H2,1-4H3,(H,25,29)(H,26,27,28,30)
InChIKeyQHZCFHLLVPUQGV-UHFFFAOYSA-N
XLogP4.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
CID 136964974
N-[[4-chloro-3-[6-oxo-4-(4-propan-2-yloxyphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136965052
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
(2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
CID 137053331
(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
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
N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-1-carboxamide
CID 137159777
N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 137053333
4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one
CID 158640988
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-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide
CID 136964977
N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 136964914

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide (CID 136965048) is N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide is CCc1cccc(-c2nc(-c3cc(CNC(=O)C(C)(C)C)ccc3Cl)[nH]c(=O)n2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is QHZCFHLLVPUQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-5-14-7-6-8-16(11-14)19-26-20(28-22(30)27-19)17-12-15(9-10-18(17)24)13-25-21(29)23(2,3)4/h6-12H,5,13H2,1-4H3,(H,25,29)(H,26,27,28,30).
What are the key properties of N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 424.93 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 136965048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).