N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide

C23H21F5N4O3 — CID 146434888

IUPACN-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(OC(F)F)c(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C23H21F5N4O3/c1-22(2,3)20(34)30-10-12-4-6-16(35-21(24)25)14(8-12)19-31-15(9-18(33)32-19)13-5-7-17(29-11-13)23(26,27)28/h4-9,11,21H,10H2,1-3H3,(H,30,34)(H,31,32,33)
InChIKeyAUNWYZBTIRKHOR-UHFFFAOYSA-N
MW496.44 g/mol
LogP4.78
Rot. Bonds6

About N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 146434888) has the molecular formula C23H21F5N4O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID146434888
Molecular FormulaC23H21F5N4O3
Molecular Weight496.44 g/mol
Exact Mass496.15
IUPAC NameN-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(OC(F)F)c(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C23H21F5N4O3/c1-22(2,3)20(34)30-10-12-4-6-16(35-21(24)25)14(8-12)19-31-15(9-18(33)32-19)13-5-7-17(29-11-13)23(26,27)28/h4-9,11,21H,10H2,1-3H3,(H,30,34)(H,31,32,33)
InChIKeyAUNWYZBTIRKHOR-UHFFFAOYSA-N
XLogP4.78
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137301987
2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301953
3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide
CID 175215669
N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137301917
N-[[4-chloro-3-[4-[4-(difluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223794
N-[[4-chloro-3-[4-[4-(difluoromethoxy)-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223804
4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 150104147
2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301881
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-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301908
(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide
CID 146374918
N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301823

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide (CID 146434888) is N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(OC(F)F)c(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is AUNWYZBTIRKHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O3/c1-22(2,3)20(34)30-10-12-4-6-16(35-21(24)25)14(8-12)19-31-15(9-18(33)32-19)13-5-7-17(29-11-13)23(26,27)28/h4-9,11,21H,10H2,1-3H3,(H,30,34)(H,31,32,33).
What are the key properties of N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 496.44 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 146434888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).