(3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C16H28F3N3O3S — CID 124739551

IUPAC(3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCC1(C)[C@H](C(F)(F)F)CCN1C(=O)NC1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C16H28F3N3O3S/c1-15(2)13(16(17,18)19)6-9-22(15)14(23)20-12-4-7-21(8-5-12)10-11-26(3,24)25/h12-13H,4-11H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeySXZYGMGLYKLEQG-CYBMUJFWSA-N
MW399.48 g/mol
LogP1.87
Rot. Bonds4

About (3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

(3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 124739551) has the molecular formula C16H28F3N3O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID124739551
Molecular FormulaC16H28F3N3O3S
Molecular Weight399.48 g/mol
Exact Mass399.18
IUPAC Name(3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCC1(C)[C@H](C(F)(F)F)CCN1C(=O)NC1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C16H28F3N3O3S/c1-15(2)13(16(17,18)19)6-9-22(15)14(23)20-12-4-7-21(8-5-12)10-11-26(3,24)25/h12-13H,4-11H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeySXZYGMGLYKLEQG-CYBMUJFWSA-N
XLogP1.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-(1-propylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044392
N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044260
N-(1-ethylsulfonylpiperidin-4-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044254
2,2-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044269
N-[(1-ethylcyclopropyl)methyl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044403
(4S)-3,3-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 99826231
N-[3-[(3R)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 124726991
1-[1-(2-methylsulfonylethyl)piperidin-4-yl]ethanone
CID 63846320
2-[(4R)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 124726575
2-[(4R)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-N-(oxan-4-yl)acetamide
CID 124844909
2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide
CID 130507371
4-(propylsulfonylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-1-carboxamide
CID 86984564

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 124739551) is (3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CC1(C)[C@H](C(F)(F)F)CCN1C(=O)NC1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of (3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is SXZYGMGLYKLEQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H28F3N3O3S/c1-15(2)13(16(17,18)19)6-9-22(15)14(23)20-12-4-7-21(8-5-12)10-11-26(3,24)25/h12-13H,4-11H2,1-3H3,(H,20,23)/t13-/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124739551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).