[3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone

C20H27F3N2O4 — CID 155286438

IUPAC[3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27F3N2O4/c1-12-17(27)18(28)16(26)11-25(12)10-13-5-7-24(8-6-13)19(29)14-3-2-4-15(9-14)20(21,22)23/h2-4,9,12-13,16-18,26-28H,5-8,10-11H2,1H3/t12-,16+,17-,18-/m1/s1
InChIKeyFZFGCGDTEZMAFO-QRVDHSFSSA-N
MW416.44 g/mol
LogP1.34
Rot. Bonds3

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

[3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 155286438) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID155286438
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name[3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27F3N2O4/c1-12-17(27)18(28)16(26)11-25(12)10-13-5-7-24(8-6-13)19(29)14-3-2-4-15(9-14)20(21,22)23/h2-4,9,12-13,16-18,26-28H,5-8,10-11H2,1H3/t12-,16+,17-,18-/m1/s1
InChIKeyFZFGCGDTEZMAFO-QRVDHSFSSA-N
XLogP1.34
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[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
[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30864129
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
N-methyl-N-propan-2-yl-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 86993491
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 124611387
[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121163717

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone (CID 155286438) is [3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is FZFGCGDTEZMAFO-QRVDHSFSSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-12-17(27)18(28)16(26)11-25(12)10-13-5-7-24(8-6-13)19(29)14-3-2-4-15(9-14)20(21,22)23/h2-4,9,12-13,16-18,26-28H,5-8,10-11H2,1H3/t12-,16+,17-,18-/m1/s1.
What are the key properties of [3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
[3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 416.44 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 155286438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).