N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide

C20H24F3N3O4S — CID 67295669

IUPACN-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide
SMILESC[C@@H](O)[C@@H](C)Oc1nc(N(c2ccccc2)S(=O)(=O)C2CCCC2)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O4S/c1-13(27)14(2)30-18-17(20(21,22)23)12-24-19(25-18)26(15-8-4-3-5-9-15)31(28,29)16-10-6-7-11-16/h3-5,8-9,12-14,16,27H,6-7,10-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyBETHPAOPUIOLNL-ZIAGYGMSSA-N
MW459.49 g/mol
LogP4.05
Rot. Bonds7

About N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide

N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide (PubChem CID 67295669) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide
PubChem CID67295669
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC NameN-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide
SMILESC[C@@H](O)[C@@H](C)Oc1nc(N(c2ccccc2)S(=O)(=O)C2CCCC2)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O4S/c1-13(27)14(2)30-18-17(20(21,22)23)12-24-19(25-18)26(15-8-4-3-5-9-15)31(28,29)16-10-6-7-11-16/h3-5,8-9,12-14,16,27H,6-7,10-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyBETHPAOPUIOLNL-ZIAGYGMSSA-N
XLogP4.05
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide?
The IUPAC name of N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide (CID 67295669) is N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide?
The canonical SMILES for N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide is C[C@@H](O)[C@@H](C)Oc1nc(N(c2ccccc2)S(=O)(=O)C2CCCC2)ncc1C(F)(F)F.
What is the InChIKey of N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide?
The InChIKey is BETHPAOPUIOLNL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c1-13(27)14(2)30-18-17(20(21,22)23)12-24-19(25-18)26(15-8-4-3-5-9-15)31(28,29)16-10-6-7-11-16/h3-5,8-9,12-14,16,27H,6-7,10-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide?
N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide has a molecular weight of 459.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide is sourced from PubChem (CID 67295669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).