(2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide

C35H39F3N2O5 — CID 122227086

IUPAC(2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C35H39F3N2O5/c36-35(37,38)34(42)40-21-29(43-22-25-13-5-1-6-14-25)31(44-23-26-15-7-2-8-16-26)32(45-24-27-17-9-3-10-18-27)30(40)33(41)39-28-19-11-4-12-20-28/h1-3,5-10,13-18,28-32H,4,11-12,19-24H2,(H,39,41)/t29-,30+,31-,32-/m1/s1
InChIKeyBAITWJZXBZILSF-VWPRMMSESA-N
MW624.70 g/mol
LogP5.96
Rot. Bonds11

About (2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide

(2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide (PubChem CID 122227086) has the molecular formula C35H39F3N2O5 and a molecular weight of 624.70 g/mol. Its IUPAC name is (2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
PubChem CID122227086
Molecular FormulaC35H39F3N2O5
Molecular Weight624.70 g/mol
Exact Mass624.28
IUPAC Name(2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C35H39F3N2O5/c36-35(37,38)34(42)40-21-29(43-22-25-13-5-1-6-14-25)31(44-23-26-15-7-2-8-16-26)32(45-24-27-17-9-3-10-18-27)30(40)33(41)39-28-19-11-4-12-20-28/h1-3,5-10,13-18,28-32H,4,11-12,19-24H2,(H,39,41)/t29-,30+,31-,32-/m1/s1
InChIKeyBAITWJZXBZILSF-VWPRMMSESA-N
XLogP5.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
The IUPAC name of (2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide (CID 122227086) is (2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
The canonical SMILES for (2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide is O=C(NC1CCCCC1)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1C(=O)C(F)(F)F.
What is the InChIKey of (2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
The InChIKey is BAITWJZXBZILSF-VWPRMMSESA-N. The full InChI is InChI=1S/C35H39F3N2O5/c36-35(37,38)34(42)40-21-29(43-22-25-13-5-1-6-14-25)31(44-23-26-15-7-2-8-16-26)32(45-24-27-17-9-3-10-18-27)30(40)33(41)39-28-19-11-4-12-20-28/h1-3,5-10,13-18,28-32H,4,11-12,19-24H2,(H,39,41)/t29-,30+,31-,32-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
(2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide has a molecular weight of 624.70 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide is sourced from PubChem (CID 122227086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).