[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C40H43F3N2O4 — CID 155721033

IUPAC[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C[C@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C40H43F3N2O4/c1-29-37(48-27-31-13-7-3-8-14-31)38(49-28-32-15-9-4-10-16-32)36(47-26-30-11-5-2-6-12-30)25-45(29)24-33-21-22-44(23-33)39(46)34-17-19-35(20-18-34)40(41,42)43/h2-20,29,33,36-38H,21-28H2,1H3/t29-,33+,36+,37-,38-/m1/s1
InChIKeyCANVMWDEPHVVSS-UDCMDSRNSA-N
MW672.79 g/mol
LogP7.63
Rot. Bonds12

About [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 155721033) has the molecular formula C40H43F3N2O4 and a molecular weight of 672.79 g/mol. Its IUPAC name is [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID155721033
Molecular FormulaC40H43F3N2O4
Molecular Weight672.79 g/mol
Exact Mass672.32
IUPAC Name[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C[C@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C40H43F3N2O4/c1-29-37(48-27-31-13-7-3-8-14-31)38(49-28-32-15-9-4-10-16-32)36(47-26-30-11-5-2-6-12-30)25-45(29)24-33-21-22-44(23-33)39(46)34-17-19-35(20-18-34)40(41,42)43/h2-20,29,33,36-38H,21-28H2,1H3/t29-,33+,36+,37-,38-/m1/s1
InChIKeyCANVMWDEPHVVSS-UDCMDSRNSA-N
XLogP7.63
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 155286505
[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 157039632
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 155721008
tert-butyl (3S)-3-[[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 157039774
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine
CID 155286497
[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 86606821
2-methyl-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155721185
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine
CID 155721114
[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 157039233
2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 175706798
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 155721033) is [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C[C@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CANVMWDEPHVVSS-UDCMDSRNSA-N. The full InChI is InChI=1S/C40H43F3N2O4/c1-29-37(48-27-31-13-7-3-8-14-31)38(49-28-32-15-9-4-10-16-32)36(47-26-30-11-5-2-6-12-30)25-45(29)24-33-21-22-44(23-33)39(46)34-17-19-35(20-18-34)40(41,42)43/h2-20,29,33,36-38H,21-28H2,1H3/t29-,33+,36+,37-,38-/m1/s1.
What are the key properties of [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 672.79 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 155721033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).