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

C30H30ClF3N4O2 — CID 136964722

IUPACN-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
SMILESCN(Cc1ccc(Cl)c(-c2nc(-c3ccc(C#CC4CCCCC4)cc3)nc(=O)[nH]2)c1)C(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C30H30ClF3N4O2/c1-29(2,30(32,33)34)27(39)38(3)18-21-13-16-24(31)23(17-21)26-35-25(36-28(40)37-26)22-14-11-20(12-15-22)10-9-19-7-5-4-6-8-19/h11-17,19H,4-8,18H2,1-3H3,(H,35,36,37,40)
InChIKeyIJPLYPHPGAHVRB-UHFFFAOYSA-N
MW571.04 g/mol
LogP6.63
Rot. Bonds5

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

N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide (PubChem CID 136964722) has the molecular formula C30H30ClF3N4O2 and a molecular weight of 571.04 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
PubChem CID136964722
Molecular FormulaC30H30ClF3N4O2
Molecular Weight571.04 g/mol
Exact Mass570.20
IUPAC NameN-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
SMILESCN(Cc1ccc(Cl)c(-c2nc(-c3ccc(C#CC4CCCCC4)cc3)nc(=O)[nH]2)c1)C(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C30H30ClF3N4O2/c1-29(2,30(32,33)34)27(39)38(3)18-21-13-16-24(31)23(17-21)26-35-25(36-28(40)37-26)22-14-11-20(12-15-22)10-9-19-7-5-4-6-8-19/h11-17,19H,4-8,18H2,1-3H3,(H,35,36,37,40)
InChIKeyIJPLYPHPGAHVRB-UHFFFAOYSA-N
XLogP6.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.04
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide with MolForge

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Related Compounds

N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 91754669
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118038481
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038936
N-[[4-chloro-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
CID 118047832
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 123601571
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3-difluoro-2,2-dimethylbutanamide
CID 136964671
6-(2-chloro-5-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964678
6-[5-(aminomethyl)-2-chlorophenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964689
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-N-methylacetamide
CID 136964690
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]-N-methylacetamide
CID 136964693
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]-N,N-dimethylacetamide
CID 136964695
N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide
CID 136964696

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide (CID 136964722) is N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide is CN(Cc1ccc(Cl)c(-c2nc(-c3ccc(C#CC4CCCCC4)cc3)nc(=O)[nH]2)c1)C(=O)C(C)(C)C(F)(F)F.
What is the InChIKey of N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide?
The InChIKey is IJPLYPHPGAHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O2/c1-29(2,30(32,33)34)27(39)38(3)18-21-13-16-24(31)23(17-21)26-35-25(36-28(40)37-26)22-14-11-20(12-15-22)10-9-19-7-5-4-6-8-19/h11-17,19H,4-8,18H2,1-3H3,(H,35,36,37,40).
What are the key properties of N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide?
N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide has a molecular weight of 571.04 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[4-(2-cyclohexylethynyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide is sourced from PubChem (CID 136964722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).