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

C25H25ClF3N3O4 — CID 158102368

IUPAC6-[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
SMILESCCCOc1ccc(-c2nc(-c3cc(CCC(=O)[C@@](C)(OC)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1
InChIInChI=1S/C25H25ClF3N3O4/c1-4-13-36-17-9-7-16(8-10-17)21-30-22(32-23(34)31-21)18-14-15(5-11-19(18)26)6-12-20(33)24(2,35-3)25(27,28)29/h5,7-11,14H,4,6,12-13H2,1-3H3,(H,30,31,32,34)/t24-/m1/s1
InChIKeyGODWGWVXCFNUMY-XMMPIXPASA-N
MW523.94 g/mol
LogP5.41
Rot. Bonds10

About 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

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 (PubChem CID 158102368) has the molecular formula C25H25ClF3N3O4 and a molecular weight of 523.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID158102368
Molecular FormulaC25H25ClF3N3O4
Molecular Weight523.94 g/mol
Exact Mass523.15
IUPAC Name6-[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
SMILESCCCOc1ccc(-c2nc(-c3cc(CCC(=O)[C@@](C)(OC)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1
InChIInChI=1S/C25H25ClF3N3O4/c1-4-13-36-17-9-7-16(8-10-17)21-30-22(32-23(34)31-21)18-14-15(5-11-19(18)26)6-12-20(33)24(2,35-3)25(27,28)29/h5,7-11,14H,4,6,12-13H2,1-3H3,(H,30,31,32,34)/t24-/m1/s1
InChIKeyGODWGWVXCFNUMY-XMMPIXPASA-N
XLogP5.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.94
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one
CID 157459232
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
6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 159672662
4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one
CID 158640988
6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one
CID 159398138
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
[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride
CID 161333508
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
(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
[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate
CID 136964694
6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
CID 160964661

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(-c2nc(-c3cc(CCC(=O)[C@@](C)(OC)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cc1.
What is the InChIKey of 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?
The InChIKey is GODWGWVXCFNUMY-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25ClF3N3O4/c1-4-13-36-17-9-7-16(8-10-17)21-30-22(32-23(34)31-21)18-14-15(5-11-19(18)26)6-12-20(33)24(2,35-3)25(27,28)29/h5,7-11,14H,4,6,12-13H2,1-3H3,(H,30,31,32,34)/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 523.94 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158102368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).