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

C20H33F3N2O5 — CID 157039675

IUPAC[4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CC1)N1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CC1
InChIInChI=1S/C20H33F3N2O5/c21-20(22,23)14-3-1-13(2-4-14)19(30)24-7-5-12(6-8-24)9-25-10-16(27)18(29)17(28)15(25)11-26/h12-18,26-29H,1-11H2/t13?,14?,15-,16+,17-,18-/m1/s1
InChIKeyXZDVDHUIYVHQIE-RPUAIKFZSA-N
MW438.49 g/mol
LogP0.35
Rot. Bonds4

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

[4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 157039675) has the molecular formula C20H33F3N2O5 and a molecular weight of 438.49 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID157039675
Molecular FormulaC20H33F3N2O5
Molecular Weight438.49 g/mol
Exact Mass438.23
IUPAC Name[4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CC1)N1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CC1
InChIInChI=1S/C20H33F3N2O5/c21-20(22,23)14-3-1-13(2-4-14)19(30)24-7-5-12(6-8-24)9-25-10-16(27)18(29)17(28)15(25)11-26/h12-18,26-29H,1-11H2/t13?,14?,15-,16+,17-,18-/m1/s1
InChIKeyXZDVDHUIYVHQIE-RPUAIKFZSA-N
XLogP0.35
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

US12528773, Example 191
CID 157039096
[4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 155286712
[4-(Trifluoromethyl)cyclohexyl]-[4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 157039347
[4-(trifluoromethyl)cyclohexyl]-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 157039500
[4-[[4-Hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 157039583
[4-(trifluoromethyl)cyclohexyl]-[4-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 166834289
[4-[[(2R,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 169928472
(3R,4S,5R)-5-[4-(4,4-Difluorocyclohexanecarbonyl)piperazin-1-YL]oxane-3,4-diol
CID 129591251
cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 155286540
cyclopentyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 157039368
(4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 157039413
cyclopentyl-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 157039543

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone (CID 157039675) is [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone is O=C(C1CCC(C(F)(F)F)CC1)N1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is XZDVDHUIYVHQIE-RPUAIKFZSA-N. The full InChI is InChI=1S/C20H33F3N2O5/c21-20(22,23)14-3-1-13(2-4-14)19(30)24-7-5-12(6-8-24)9-25-10-16(27)18(29)17(28)15(25)11-26/h12-18,26-29H,1-11H2/t13?,14?,15-,16+,17-,18-/m1/s1.
What are the key properties of [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
[4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 438.49 g/mol, XLogP of 0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 157039675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).