tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate

C23H23F3N4O2 — CID 131735889

IUPACtert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CC(=O)OC(C)(C)C)nc2)c1
InChIInChI=1S/C23H23F3N4O2/c1-14-9-16(15-5-6-17(28-13-15)12-20(31)32-22(2,3)4)11-18(10-14)29-21-27-8-7-19(30-21)23(24,25)26/h5-11,13H,12H2,1-4H3,(H,27,29,30)
InChIKeyRXZWVBVOPCQPPA-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate

tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate (PubChem CID 131735889) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate
PubChem CID131735889
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Nametert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CC(=O)OC(C)(C)C)nc2)c1
InChIInChI=1S/C23H23F3N4O2/c1-14-9-16(15-5-6-17(28-13-15)12-20(31)32-22(2,3)4)11-18(10-14)29-21-27-8-7-19(30-21)23(24,25)26/h5-11,13H,12H2,1-4H3,(H,27,29,30)
InChIKeyRXZWVBVOPCQPPA-UHFFFAOYSA-N
XLogP5.49
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
CID 118093003
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea
CID 135221265
2-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol
CID 118092767
(2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
CID 118092681
N-ethyl-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092667
4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
CID 118093086
4-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
CID 121426695
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethanol
CID 118093033
(2S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid
CID 72705402
(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
CID 135221211
2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid
CID 123861427
N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate (CID 131735889) is tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CC(=O)OC(C)(C)C)nc2)c1.
What is the InChIKey of tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate?
The InChIKey is RXZWVBVOPCQPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-14-9-16(15-5-6-17(28-13-15)12-20(31)32-22(2,3)4)11-18(10-14)29-21-27-8-7-19(30-21)23(24,25)26/h5-11,13H,12H2,1-4H3,(H,27,29,30).
What are the key properties of tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate?
tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate has a molecular weight of 444.46 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate is sourced from PubChem (CID 131735889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).