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

C22H20ClF3N4O3 — CID 136964756

IUPAC(2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide
SMILESCO[C@](C)(C(=O)N(C)Cc1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(F)(F)F
InChIInChI=1S/C22H20ClF3N4O3/c1-21(33-3,22(24,25)26)19(31)30(2)12-13-9-10-16(23)15(11-13)18-27-17(28-20(32)29-18)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,27,28,29,32)/t21-/m1/s1
InChIKeySKCJGITVNAGWNM-OAQYLSRUSA-N
MW480.87 g/mol
LogP4.08
Rot. Bonds6

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

(2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide (PubChem CID 136964756) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is (2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide.

Molecular Properties

Compound Name(2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide
PubChem CID136964756
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name(2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide
SMILESCO[C@](C)(C(=O)N(C)Cc1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(F)(F)F
InChIInChI=1S/C22H20ClF3N4O3/c1-21(33-3,22(24,25)26)19(31)30(2)12-13-9-10-16(23)15(11-13)18-27-17(28-20(32)29-18)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,27,28,29,32)/t21-/m1/s1
InChIKeySKCJGITVNAGWNM-OAQYLSRUSA-N
XLogP4.08
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide?
The IUPAC name of (2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide (CID 136964756) is (2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide.
What is the SMILES notation for (2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide?
The canonical SMILES for (2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide is CO[C@](C)(C(=O)N(C)Cc1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(F)(F)F.
What is the InChIKey of (2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide?
The InChIKey is SKCJGITVNAGWNM-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-21(33-3,22(24,25)26)19(31)30(2)12-13-9-10-16(23)15(11-13)18-27-17(28-20(32)29-18)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,27,28,29,32)/t21-/m1/s1.
What are the key properties of (2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide?
(2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide has a molecular weight of 480.87 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide is sourced from PubChem (CID 136964756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).