N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide

C13H19F3N4O2S — CID 70710576

IUPACN-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C13H19F3N4O2S/c1-8(2)9-6-20(7-10(9)19-23(3,21)22)12-17-5-4-11(18-12)13(14,15)16/h4-5,8-10,19H,6-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyZUFOTKIWDIEKST-VHSXEESVSA-N
MW352.38 g/mol
LogP1.51
Rot. Bonds4

About N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 70710576) has the molecular formula C13H19F3N4O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID70710576
Molecular FormulaC13H19F3N4O2S
Molecular Weight352.38 g/mol
Exact Mass352.12
IUPAC NameN-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C13H19F3N4O2S/c1-8(2)9-6-20(7-10(9)19-23(3,21)22)12-17-5-4-11(18-12)13(14,15)16/h4-5,8-10,19H,6-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyZUFOTKIWDIEKST-VHSXEESVSA-N
XLogP1.51
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide (CID 70710576) is N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide is CC(C)[C@@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZUFOTKIWDIEKST-VHSXEESVSA-N. The full InChI is InChI=1S/C13H19F3N4O2S/c1-8(2)9-6-20(7-10(9)19-23(3,21)22)12-17-5-4-11(18-12)13(14,15)16/h4-5,8-10,19H,6-7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 352.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-propan-2-yl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70710576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).