(2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

C20H24F3N3O4S — CID 45381305

IUPAC(2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CCCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O4S/c1-12(27)13(2)30-18-17(20(21,22)23)11-24-19(26-18)25-14-7-9-16(10-8-14)31(28,29)15-5-3-4-6-15/h7-13,15,27H,3-6H2,1-2H3,(H,24,25,26)/t12-,13-/m1/s1
InChIKeyUVKIWKFJDSCWJY-CHWSQXEVSA-N
MW459.49 g/mol
LogP4.10
Rot. Bonds7

About (2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

(2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 45381305) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is (2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
PubChem CID45381305
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name(2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CCCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O4S/c1-12(27)13(2)30-18-17(20(21,22)23)11-24-19(26-18)25-14-7-9-16(10-8-14)31(28,29)15-5-3-4-6-15/h7-13,15,27H,3-6H2,1-2H3,(H,24,25,26)/t12-,13-/m1/s1
InChIKeyUVKIWKFJDSCWJY-CHWSQXEVSA-N
XLogP4.10
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of (2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (CID 45381305) is (2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CCCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of (2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is UVKIWKFJDSCWJY-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c1-12(27)13(2)30-18-17(20(21,22)23)11-24-19(26-18)25-14-7-9-16(10-8-14)31(28,29)15-5-3-4-6-15/h7-13,15,27H,3-6H2,1-2H3,(H,24,25,26)/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
(2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 459.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-(4-cyclopentylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 45381305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).