[(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate

C11H10ClF6N3O2 — CID 87343991

IUPAC[(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H](Nc1nc(Cl)ncc1C(F)(F)F)[C@@H](C)OC(=O)C(F)(F)F
InChIInChI=1S/C11H10ClF6N3O2/c1-4(5(2)23-8(22)11(16,17)18)20-7-6(10(13,14)15)3-19-9(12)21-7/h3-5H,1-2H3,(H,19,20,21)/t4-,5-/m1/s1
InChIKeyFIDMWALTGWRVCC-RFZPGFLSSA-N
MW365.66 g/mol
LogP3.44
Rot. Bonds4

About [(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate

[(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87343991) has the molecular formula C11H10ClF6N3O2 and a molecular weight of 365.66 g/mol. Its IUPAC name is [(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate
PubChem CID87343991
Molecular FormulaC11H10ClF6N3O2
Molecular Weight365.66 g/mol
Exact Mass365.04
IUPAC Name[(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H](Nc1nc(Cl)ncc1C(F)(F)F)[C@@H](C)OC(=O)C(F)(F)F
InChIInChI=1S/C11H10ClF6N3O2/c1-4(5(2)23-8(22)11(16,17)18)20-7-6(10(13,14)15)3-19-9(12)21-7/h3-5H,1-2H3,(H,19,20,21)/t4-,5-/m1/s1
InChIKeyFIDMWALTGWRVCC-RFZPGFLSSA-N
XLogP3.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate (CID 87343991) is [(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate is C[C@@H](Nc1nc(Cl)ncc1C(F)(F)F)[C@@H](C)OC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is FIDMWALTGWRVCC-RFZPGFLSSA-N. The full InChI is InChI=1S/C11H10ClF6N3O2/c1-4(5(2)23-8(22)11(16,17)18)20-7-6(10(13,14)15)3-19-9(12)21-7/h3-5H,1-2H3,(H,19,20,21)/t4-,5-/m1/s1.
What are the key properties of [(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate?
[(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 365.66 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87343991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).