[(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate

C21H21F3N2O3 — CID 90923709

IUPAC[(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@H]1CCCN(C(=O)C(F)(F)F)C1c1ccccc1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)19(27)26-13-7-12-17(18(26)16-10-5-2-6-11-16)29-20(28)25-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,25,28)/t17-,18?/m0/s1
InChIKeySSHLVRGRROTEKU-ZENAZSQFSA-N
MW406.40 g/mol
LogP4.21
Rot. Bonds4

About [(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate

[(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate (PubChem CID 90923709) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is [(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate
PubChem CID90923709
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name[(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@H]1CCCN(C(=O)C(F)(F)F)C1c1ccccc1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)19(27)26-13-7-12-17(18(26)16-10-5-2-6-11-16)29-20(28)25-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,25,28)/t17-,18?/m0/s1
InChIKeySSHLVRGRROTEKU-ZENAZSQFSA-N
XLogP4.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate?
The IUPAC name of [(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate (CID 90923709) is [(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate?
The canonical SMILES for [(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate is O=C(NCc1ccccc1)O[C@H]1CCCN(C(=O)C(F)(F)F)C1c1ccccc1.
What is the InChIKey of [(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate?
The InChIKey is SSHLVRGRROTEKU-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)19(27)26-13-7-12-17(18(26)16-10-5-2-6-11-16)29-20(28)25-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,25,28)/t17-,18?/m0/s1.
What are the key properties of [(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate?
[(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate has a molecular weight of 406.40 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-benzylcarbamate is sourced from PubChem (CID 90923709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).