6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide

C23H23F3N4O2 — CID 46196074

IUPAC6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)nc(C(C)C)n2)cc1
InChIInChI=1S/C23H23F3N4O2/c1-13(2)21-28-18(16-7-5-14(3)6-8-16)11-19(29-21)22(31)27-15(4)17-9-10-20(23(24,25)26)30(32)12-17/h5-13,15H,1-4H3,(H,27,31)/t15-/m1/s1
InChIKeyRLUQFVXHURWYHD-OAHLLOKOSA-N
MW444.46 g/mol
LogP4.72
Rot. Bonds5

About 6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide

6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 46196074) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID46196074
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)nc(C(C)C)n2)cc1
InChIInChI=1S/C23H23F3N4O2/c1-13(2)21-28-18(16-7-5-14(3)6-8-16)11-19(29-21)22(31)27-15(4)17-9-10-20(23(24,25)26)30(32)12-17/h5-13,15H,1-4H3,(H,27,31)/t15-/m1/s1
InChIKeyRLUQFVXHURWYHD-OAHLLOKOSA-N
XLogP4.72
TPSA81.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyanophenyl)-2-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-1,3-oxazole-5-carboxamide
CID 46917302
N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide
CID 86657034
3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539605
4-chloro-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 47161139
4-amino-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 55041957
2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982923
N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 175427773
[amino-(6-phenyl-2-propan-2-ylpyrimidin-4-yl)methylidene]carbamic acid
CID 91351517
4-methyl-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78852741
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466724
2-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyridine-2,6-dicarboxamide
CID 122364413
6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 165389701

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 46196074) is 6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)nc(C(C)C)n2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is RLUQFVXHURWYHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-13(2)21-28-18(16-7-5-14(3)6-8-16)11-19(29-21)22(31)27-15(4)17-9-10-20(23(24,25)26)30(32)12-17/h5-13,15H,1-4H3,(H,27,31)/t15-/m1/s1.
What are the key properties of 6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide?
6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 46196074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).