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

C20H33F3N2O4 — CID 155286712

IUPAC[4-(trifluoromethyl)cyclohexyl]-[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)C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H33F3N2O4/c1-12-17(27)18(28)16(26)11-25(12)10-13-6-8-24(9-7-13)19(29)14-2-4-15(5-3-14)20(21,22)23/h12-18,26-28H,2-11H2,1H3/t12-,14?,15?,16+,17-,18-/m1/s1
InChIKeyMFUOICPKBLZEGJ-VNYZSGJOSA-N
MW422.49 g/mol
LogP1.38
Rot. Bonds3

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

[4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 155286712) has the molecular formula C20H33F3N2O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID155286712
Molecular FormulaC20H33F3N2O4
Molecular Weight422.49 g/mol
Exact Mass422.24
IUPAC Name[4-(trifluoromethyl)cyclohexyl]-[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)C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H33F3N2O4/c1-12-17(27)18(28)16(26)11-25(12)10-13-6-8-24(9-7-13)19(29)14-2-4-15(5-3-14)20(21,22)23/h12-18,26-28H,2-11H2,1H3/t12-,14?,15?,16+,17-,18-/m1/s1
InChIKeyMFUOICPKBLZEGJ-VNYZSGJOSA-N
XLogP1.38
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone (CID 155286712) is [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-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-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl]-[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)C2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is MFUOICPKBLZEGJ-VNYZSGJOSA-N. The full InChI is InChI=1S/C20H33F3N2O4/c1-12-17(27)18(28)16(26)11-25(12)10-13-6-8-24(9-7-13)19(29)14-2-4-15(5-3-14)20(21,22)23/h12-18,26-28H,2-11H2,1H3/t12-,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-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
[4-(trifluoromethyl)cyclohexyl]-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 422.49 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 155286712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).