(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)

C22H28F9N3O6 — CID 155827113

IUPAC(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(CC2CC2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3.3C2HF3O2/c1-18(2)15-7-10-19(12-14-3-4-14)16(15)11-13-5-8-17-9-6-13;3*3-2(4,5)1(6)7/h5-6,8-9,14-16H,3-4,7,10-12H2,1-2H3;3*(H,6,7)/t15-,16+;;;/m1.../s1
InChIKeyDDTPFDZPGOBDSX-JUQOVJQISA-N
MW601.46 g/mol
LogP3.94
Rot. Bonds5

About (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)

(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155827113) has the molecular formula C22H28F9N3O6 and a molecular weight of 601.46 g/mol. Its IUPAC name is (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155827113
Molecular FormulaC22H28F9N3O6
Molecular Weight601.46 g/mol
Exact Mass601.18
IUPAC Name(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CCN(CC2CC2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3.3C2HF3O2/c1-18(2)15-7-10-19(12-14-3-4-14)16(15)11-13-5-8-17-9-6-13;3*3-2(4,5)1(6)7/h5-6,8-9,14-16H,3-4,7,10-12H2,1-2H3;3*(H,6,7)/t15-,16+;;;/m1.../s1
InChIKeyDDTPFDZPGOBDSX-JUQOVJQISA-N
XLogP3.94
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.46
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-1-(furan-2-ylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155863250
[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023561
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)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832416
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 155847273
2-[(2R,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 125219088
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689
(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155860599
2-[[(2S,3S)-3-ethoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697027
1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155861724
(2S,3R)-N,N-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine
CID 97369130
(2S,3R)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine
CID 97392127

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid) (CID 155827113) is (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1CCN(CC2CC2)[C@H]1Cc1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DDTPFDZPGOBDSX-JUQOVJQISA-N. The full InChI is InChI=1S/C16H25N3.3C2HF3O2/c1-18(2)15-7-10-19(12-14-3-4-14)16(15)11-13-5-8-17-9-6-13;3*3-2(4,5)1(6)7/h5-6,8-9,14-16H,3-4,7,10-12H2,1-2H3;3*(H,6,7)/t15-,16+;;;/m1.../s1.
What are the key properties of (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)?
(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 601.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).