(2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide

C22H39F3N4O2 — CID 100879297

IUPAC(2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CN(C(C)(C)CNC(=O)[C@H]2CCCN2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1
InChIInChI=1S/C22H39F3N4O2/c1-16-12-28(13-17(2)31-16)21(3,4)14-26-20(30)19-6-5-9-29(19)18-7-10-27(11-8-18)15-22(23,24)25/h16-19H,5-15H2,1-4H3,(H,26,30)/t16-,17+,19-/m1/s1
InChIKeyUTMUAUSLRHSIGY-ZIFCJYIRSA-N
MW448.57 g/mol
LogP2.48
Rot. Bonds6

About (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide

(2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 100879297) has the molecular formula C22H39F3N4O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID100879297
Molecular FormulaC22H39F3N4O2
Molecular Weight448.57 g/mol
Exact Mass448.30
IUPAC Name(2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CN(C(C)(C)CNC(=O)[C@H]2CCCN2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1
InChIInChI=1S/C22H39F3N4O2/c1-16-12-28(13-17(2)31-16)21(3,4)14-26-20(30)19-6-5-9-29(19)18-7-10-27(11-8-18)15-22(23,24)25/h16-19H,5-15H2,1-4H3,(H,26,30)/t16-,17+,19-/m1/s1
InChIKeyUTMUAUSLRHSIGY-ZIFCJYIRSA-N
XLogP2.48
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 100879297) is (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide is C[C@@H]1CN(C(C)(C)CNC(=O)[C@H]2CCCN2C2CCN(CC(F)(F)F)CC2)C[C@H](C)O1.
What is the InChIKey of (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is UTMUAUSLRHSIGY-ZIFCJYIRSA-N. The full InChI is InChI=1S/C22H39F3N4O2/c1-16-12-28(13-17(2)31-16)21(3,4)14-26-20(30)19-6-5-9-29(19)18-7-10-27(11-8-18)15-22(23,24)25/h16-19H,5-15H2,1-4H3,(H,26,30)/t16-,17+,19-/m1/s1.
What are the key properties of (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 100879297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).