N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C22H20ClF3N4O3 — CID 137223784

IUPACN-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OCC(F)(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H20ClF3N4O3/c1-12(2)21(32)28-9-13-3-5-16(23)15(7-13)20-29-17(8-18(31)30-20)14-4-6-19(27-10-14)33-11-22(24,25)26/h3-8,10,12H,9,11H2,1-2H3,(H,28,32)(H,29,30,31)
InChIKeySBDPXERVQVZYPJ-UHFFFAOYSA-N
MW480.87 g/mol
LogP4.37
Rot. Bonds7

About N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137223784) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137223784
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC NameN-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OCC(F)(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H20ClF3N4O3/c1-12(2)21(32)28-9-13-3-5-16(23)15(7-13)20-29-17(8-18(31)30-20)14-4-6-19(27-10-14)33-11-22(24,25)26/h3-8,10,12H,9,11H2,1-2H3,(H,28,32)(H,29,30,31)
InChIKeySBDPXERVQVZYPJ-UHFFFAOYSA-N
XLogP4.37
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137223784) is N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OCC(F)(F)F)nc3)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is SBDPXERVQVZYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-12(2)21(32)28-9-13-3-5-16(23)15(7-13)20-29-17(8-18(31)30-20)14-4-6-19(27-10-14)33-11-22(24,25)26/h3-8,10,12H,9,11H2,1-2H3,(H,28,32)(H,29,30,31).
What are the key properties of N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 480.87 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137223784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).