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

C23H22ClF3N4O3 — CID 136964758

IUPAC(2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide
SMILESCO[C@@](C)(C(=O)N(C)C(C)c1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O3/c1-13(31(3)20(32)22(2,34-4)23(25,26)27)15-10-11-17(24)16(12-15)19-28-18(29-21(33)30-19)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,28,29,30,33)/t13?,22-/m0/s1
InChIKeyOCSQFCQSJTZCFJ-OGDGHAERSA-N
MW494.90 g/mol
LogP4.64
Rot. Bonds6

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

(2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide (PubChem CID 136964758) has the molecular formula C23H22ClF3N4O3 and a molecular weight of 494.90 g/mol. Its IUPAC name is (2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide
PubChem CID136964758
Molecular FormulaC23H22ClF3N4O3
Molecular Weight494.90 g/mol
Exact Mass494.13
IUPAC Name(2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide
SMILESCO[C@@](C)(C(=O)N(C)C(C)c1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O3/c1-13(31(3)20(32)22(2,34-4)23(25,26)27)15-10-11-17(24)16(12-15)19-28-18(29-21(33)30-19)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,28,29,30,33)/t13?,22-/m0/s1
InChIKeyOCSQFCQSJTZCFJ-OGDGHAERSA-N
XLogP4.64
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-N-[1-[4-chloro-3-[4-(4-fluoro-3-methylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
CID 118399806
(2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
CID 118399860
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one
CID 134565329
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
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,N-dimethylacetamide
CID 136964695
N-[[4-chloro-3-[4-[4-(2-methylpropyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
CID 136964718
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
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-3,3,3-trifluoro-N,2,2-trimethylpropanamide
CID 136964728
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 136964744
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
(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,2-dimethylpropanamide
CID 136964755

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide?
The IUPAC name of (2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide (CID 136964758) is (2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide.
What is the SMILES notation for (2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide?
The canonical SMILES for (2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide is CO[C@@](C)(C(=O)N(C)C(C)c1ccc(Cl)c(-c2nc(-c3ccccc3)nc(=O)[nH]2)c1)C(F)(F)F.
What is the InChIKey of (2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide?
The InChIKey is OCSQFCQSJTZCFJ-OGDGHAERSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3/c1-13(31(3)20(32)22(2,34-4)23(25,26)27)15-10-11-17(24)16(12-15)19-28-18(29-21(33)30-19)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,28,29,30,33)/t13?,22-/m0/s1.
What are the key properties of (2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide?
(2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide has a molecular weight of 494.90 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-N,2-dimethylpropanamide is sourced from PubChem (CID 136964758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).