(2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide

C14H27F2N3O3S — CID 99815800

IUPAC(2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@@H](NS(C)(=O)=O)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C14H27F2N3O3S/c1-14(2,3)12(18-23(4,21)22)13(20)17-10-5-7-19(8-6-10)9-11(15)16/h10-12,18H,5-9H2,1-4H3,(H,17,20)/t12-/m0/s1
InChIKeyURAQLRULYNCDTG-LBPRGKRZSA-N
MW355.45 g/mol
LogP0.80
Rot. Bonds6

About (2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide

(2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide (PubChem CID 99815800) has the molecular formula C14H27F2N3O3S and a molecular weight of 355.45 g/mol. Its IUPAC name is (2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
PubChem CID99815800
Molecular FormulaC14H27F2N3O3S
Molecular Weight355.45 g/mol
Exact Mass355.17
IUPAC Name(2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@@H](NS(C)(=O)=O)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C14H27F2N3O3S/c1-14(2,3)12(18-23(4,21)22)13(20)17-10-5-7-19(8-6-10)9-11(15)16/h10-12,18H,5-9H2,1-4H3,(H,17,20)/t12-/m0/s1
InChIKeyURAQLRULYNCDTG-LBPRGKRZSA-N
XLogP0.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The IUPAC name of (2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide (CID 99815800) is (2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide is CC(C)(C)[C@@H](NS(C)(=O)=O)C(=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of (2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The InChIKey is URAQLRULYNCDTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27F2N3O3S/c1-14(2,3)12(18-23(4,21)22)13(20)17-10-5-7-19(8-6-10)9-11(15)16/h10-12,18H,5-9H2,1-4H3,(H,17,20)/t12-/m0/s1.
What are the key properties of (2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
(2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide has a molecular weight of 355.45 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide is sourced from PubChem (CID 99815800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).