(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C22H24F6N2O6 — CID 155860599

IUPAC(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CC[C@H](O)[C@@H]2Cc2ccncc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O2.2C2HF3O2/c1-22-16-4-2-15(3-5-16)13-20-11-8-18(21)17(20)12-14-6-9-19-10-7-14;2*3-2(4,5)1(6)7/h2-7,9-10,17-18,21H,8,11-13H2,1H3;2*(H,6,7)/t17-,18-;;/m0../s1
InChIKeyZPMCPLJIJGDBTC-MPGISEFESA-N
MW526.43 g/mol
LogP3.53
Rot. Bonds5

About (2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860599) has the molecular formula C22H24F6N2O6 and a molecular weight of 526.43 g/mol. Its IUPAC name is (2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID155860599
Molecular FormulaC22H24F6N2O6
Molecular Weight526.43 g/mol
Exact Mass526.15
IUPAC Name(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CC[C@H](O)[C@@H]2Cc2ccncc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O2.2C2HF3O2/c1-22-16-4-2-15(3-5-16)13-20-11-8-18(21)17(20)12-14-6-9-19-10-7-14;2*3-2(4,5)1(6)7/h2-7,9-10,17-18,21H,8,11-13H2,1H3;2*(H,6,7)/t17-,18-;;/m0../s1
InChIKeyZPMCPLJIJGDBTC-MPGISEFESA-N
XLogP3.53
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155823902
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155829406
1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155843668
4-[[(2S,3R)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155832079
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269
(2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 124799679
2-[[(2S,3S)-3-ethoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697027
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155829244
1-[(4-methoxyphenyl)methyl]-N-pyridin-4-ylazetidine-2-carboxamide
CID 139020635
(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155827113
8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854173
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171696381

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 155860599) is (2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CC[C@H](O)[C@@H]2Cc2ccncc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZPMCPLJIJGDBTC-MPGISEFESA-N. The full InChI is InChI=1S/C18H22N2O2.2C2HF3O2/c1-22-16-4-2-15(3-5-16)13-20-11-8-18(21)17(20)12-14-6-9-19-10-7-14;2*3-2(4,5)1(6)7/h2-7,9-10,17-18,21H,8,11-13H2,1H3;2*(H,6,7)/t17-,18-;;/m0../s1.
What are the key properties of (2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).