2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C20H20F6N4O3 — CID 10412770

IUPAC2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2ncc(C(=O)NCC3CCOCC3)c(C(F)(F)F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F6N4O3/c1-32-14-7-12(19(21,22)23)6-13(8-14)29-18-28-10-15(16(30-18)20(24,25)26)17(31)27-9-11-2-4-33-5-3-11/h6-8,10-11H,2-5,9H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyQSMATUANAFNSBD-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.42
Rot. Bonds6

About 2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10412770) has the molecular formula C20H20F6N4O3 and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10412770
Molecular FormulaC20H20F6N4O3
Molecular Weight478.39 g/mol
Exact Mass478.14
IUPAC Name2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2ncc(C(=O)NCC3CCOCC3)c(C(F)(F)F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F6N4O3/c1-32-14-7-12(19(21,22)23)6-13(8-14)29-18-28-10-15(16(30-18)20(24,25)26)17(31)27-9-11-2-4-33-5-3-11/h6-8,10-11H,2-5,9H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyQSMATUANAFNSBD-UHFFFAOYSA-N
XLogP4.42
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
2-(4-methoxyphenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10250508
2-(2-methoxyphenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid, N-benzyl-amide
CID 10386369
2-(3-methoxy-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10453719
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid 4-methoxybenzylamide
CID 10455714
4-cyclopropyl-N-((tetrahydro-2H-pyran-4-yl)methyl)-6-(3-(trifluoromethoxy)phenylamino)nicotinamide
CID 11247557
6-(3-methoxyanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44569924
US10266549, Example 39
CID 118908108
N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592630
4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592661
N-(3-methoxybenzyl)-2-(2-pyridinyl)-4-(trifluoromethyl)-5-pyrimidinecarboxamide
CID 1485637
6-amino-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 16745805

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10412770) is 2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is COc1cc(Nc2ncc(C(=O)NCC3CCOCC3)c(C(F)(F)F)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is QSMATUANAFNSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O3/c1-32-14-7-12(19(21,22)23)6-13(8-14)29-18-28-10-15(16(30-18)20(24,25)26)17(31)27-9-11-2-4-33-5-3-11/h6-8,10-11H,2-5,9H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of 2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 478.39 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10412770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).