[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C22H29F6N3O6 — CID 127023561

IUPAC[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(C(=O)C2CCOCC2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.2C2HF3O2/c1-20(2)16-5-10-21(18(22)15-6-11-23-12-7-15)17(16)13-14-3-8-19-9-4-14;2*3-2(4,5)1(6)7/h3-4,8-9,15-17H,5-7,10-13H2,1-2H3;2*(H,6,7)/t16-,17+;;/m1../s1
InChIKeyLETZPMLBQDEESS-LWPKXAGOSA-N
MW545.48 g/mol
LogP2.85
Rot. Bonds4

About [(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023561) has the molecular formula C22H29F6N3O6 and a molecular weight of 545.48 g/mol. Its IUPAC name is [(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023561
Molecular FormulaC22H29F6N3O6
Molecular Weight545.48 g/mol
Exact Mass545.20
IUPAC Name[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(C(=O)C2CCOCC2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.2C2HF3O2/c1-20(2)16-5-10-21(18(22)15-6-11-23-12-7-15)17(16)13-14-3-8-19-9-4-14;2*3-2(4,5)1(6)7/h3-4,8-9,15-17H,5-7,10-13H2,1-2H3;2*(H,6,7)/t16-,17+;;/m1../s1
InChIKeyLETZPMLBQDEESS-LWPKXAGOSA-N
XLogP2.85
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155827113
1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155849684
(2S,3R)-1-(furan-2-ylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155863250
1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155861724
cyclopropyl-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470356
[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97392131
[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 97392059
(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832416
N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97392150
[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155847252
[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 97470905
(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021437

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 127023561) is [(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1CCN(C(=O)C2CCOCC2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LETZPMLBQDEESS-LWPKXAGOSA-N. The full InChI is InChI=1S/C18H27N3O2.2C2HF3O2/c1-20(2)16-5-10-21(18(22)15-6-11-23-12-7-15)17(16)13-14-3-8-19-9-4-14;2*3-2(4,5)1(6)7/h3-4,8-9,15-17H,5-7,10-13H2,1-2H3;2*(H,6,7)/t16-,17+;;/m1../s1.
What are the key properties of [(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).