(2S)-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 97092840

IUPAC(2S)-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-/m0/s1
InChIKeyUTMUAUSLRHSIGY-SCTDSRPQSA-N
MW448.57 g/mol
LogP2.48
Rot. Bonds6

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

(2S)-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 97092840) has the molecular formula C22H39F3N4O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (2S)-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(2S)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID97092840
Molecular FormulaC22H39F3N4O2
Molecular Weight448.57 g/mol
Exact Mass448.30
IUPAC Name(2S)-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-/m0/s1
InChIKeyUTMUAUSLRHSIGY-SCTDSRPQSA-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

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Related Compounds

(2S)-1-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 75411467
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 71912127
2-[Ethyl(4,4,4-trifluorobutan-2-yl)amino]-1-morpholin-4-yl-2-piperidin-4-ylethanone
CID 174378124
1-[(4-ethylmorpholin-2-yl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 51108776
(2R)-1-[[(2S)-4-ethylmorpholin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94818720
(2R)-1-[[(2R)-4-ethylmorpholin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94818721
(2S)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 97092842
(2R)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 100879294
(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
N-[2-(2,2-difluoroethoxy)ethyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 105910121
N-(3-morpholin-4-ylpropyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 108467326
Tfa-DL-Pro-Val-morpholide
CID 110348786

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 97092840) is (2S)-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 (2S)-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 (2S)-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 (2S)-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-SCTDSRPQSA-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-/m0/s1.
What are the key properties of (2S)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-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 (2S)-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 97092840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).