(3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol

C19H22F3N3O4S — CID 45381195

IUPAC(3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol
SMILESC[C@@H](Oc1nc(Nc2ccc(S(=O)(=O)C3CC3)cc2)ncc1C(F)(F)F)C(C)(C)O
InChIInChI=1S/C19H22F3N3O4S/c1-11(18(2,3)26)29-16-15(19(20,21)22)10-23-17(25-16)24-12-4-6-13(7-5-12)30(27,28)14-8-9-14/h4-7,10-11,14,26H,8-9H2,1-3H3,(H,23,24,25)/t11-/m1/s1
InChIKeyCFCFOHDIBWRIJY-LLVKDONJSA-N
MW445.46 g/mol
LogP3.71
Rot. Bonds7

About (3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol

(3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol (PubChem CID 45381195) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is (3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol
PubChem CID45381195
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name(3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol
SMILESC[C@@H](Oc1nc(Nc2ccc(S(=O)(=O)C3CC3)cc2)ncc1C(F)(F)F)C(C)(C)O
InChIInChI=1S/C19H22F3N3O4S/c1-11(18(2,3)26)29-16-15(19(20,21)22)10-23-17(25-16)24-12-4-6-13(7-5-12)30(27,28)14-8-9-14/h4-7,10-11,14,26H,8-9H2,1-3H3,(H,23,24,25)/t11-/m1/s1
InChIKeyCFCFOHDIBWRIJY-LLVKDONJSA-N
XLogP3.71
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol?
The IUPAC name of (3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol (CID 45381195) is (3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol.
What is the SMILES notation for (3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol?
The canonical SMILES for (3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol is C[C@@H](Oc1nc(Nc2ccc(S(=O)(=O)C3CC3)cc2)ncc1C(F)(F)F)C(C)(C)O.
What is the InChIKey of (3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol?
The InChIKey is CFCFOHDIBWRIJY-LLVKDONJSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-11(18(2,3)26)29-16-15(19(20,21)22)10-23-17(25-16)24-12-4-6-13(7-5-12)30(27,28)14-8-9-14/h4-7,10-11,14,26H,8-9H2,1-3H3,(H,23,24,25)/t11-/m1/s1.
What are the key properties of (3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol?
(3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol has a molecular weight of 445.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol is sourced from PubChem (CID 45381195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).