methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate

C16H16F3N3O3 — CID 56877193

IUPACmethyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate
SMILESCOC(=O)[C@H](Nc1nccc(CCC(F)(F)F)n1)c1ccc(O)cc1
InChIInChI=1S/C16H16F3N3O3/c1-25-14(24)13(10-2-4-12(23)5-3-10)22-15-20-9-7-11(21-15)6-8-16(17,18)19/h2-5,7,9,13,23H,6,8H2,1H3,(H,20,21,22)/t13-/m1/s1
InChIKeyIMRZOMWBHAKAOP-CYBMUJFWSA-N
MW355.32 g/mol
LogP3.00
Rot. Bonds6

About methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate

methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate (PubChem CID 56877193) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate
PubChem CID56877193
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Namemethyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate
SMILESCOC(=O)[C@H](Nc1nccc(CCC(F)(F)F)n1)c1ccc(O)cc1
InChIInChI=1S/C16H16F3N3O3/c1-25-14(24)13(10-2-4-12(23)5-3-10)22-15-20-9-7-11(21-15)6-8-16(17,18)19/h2-5,7,9,13,23H,6,8H2,1H3,(H,20,21,22)/t13-/m1/s1
InChIKeyIMRZOMWBHAKAOP-CYBMUJFWSA-N
XLogP3.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate with MolForge

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Related Compounds

4-[1-hydroxy-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethyl]phenol
CID 56864205
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 95561128
methyl 2-[(4-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 55133777
methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate
CID 116795818
methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 2341928
methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate
CID 94357367
methyl 2-(4-hydroxyphenyl)-2-(propanoylamino)acetate
CID 10125222
methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetate
CID 178035855
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56868088
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
4-(aminomethyl)-N-propan-2-ylpyrimidin-2-amine
CID 107541907
2-(6-methoxy-3-pyridinyl)-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56869841

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate?
The IUPAC name of methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate (CID 56877193) is methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate.
What is the SMILES notation for methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate?
The canonical SMILES for methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate is COC(=O)[C@H](Nc1nccc(CCC(F)(F)F)n1)c1ccc(O)cc1.
What is the InChIKey of methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate?
The InChIKey is IMRZOMWBHAKAOP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-25-14(24)13(10-2-4-12(23)5-3-10)22-15-20-9-7-11(21-15)6-8-16(17,18)19/h2-5,7,9,13,23H,6,8H2,1H3,(H,20,21,22)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate?
methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate has a molecular weight of 355.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-hydroxyphenyl)-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]acetate is sourced from PubChem (CID 56877193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).