(3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

C32H32F3N3O5S — CID 160929581

IUPAC(3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(c1ccccc1)c1ccccc1)[C@@H]1CNC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31N3O3S.C2HF3O2/c34-30(32-21-29(23-10-3-1-4-11-23)24-12-5-2-6-13-24)26-17-27(20-31-19-26)33-37(35,36)28-16-15-22-9-7-8-14-25(22)18-28;3-2(4,5)1(6)7/h1-16,18,26-27,29,31,33H,17,19-21H2,(H,32,34);(H,6,7)/t26-,27+;/m0./s1
InChIKeyAATAIFWHLZCAAD-MFHXMFJOSA-N
MW627.69 g/mol
LogP4.68
Rot. Bonds8

About (3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 160929581) has the molecular formula C32H32F3N3O5S and a molecular weight of 627.69 g/mol. Its IUPAC name is (3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID160929581
Molecular FormulaC32H32F3N3O5S
Molecular Weight627.69 g/mol
Exact Mass627.20
IUPAC Name(3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(c1ccccc1)c1ccccc1)[C@@H]1CNC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31N3O3S.C2HF3O2/c34-30(32-21-29(23-10-3-1-4-11-23)24-12-5-2-6-13-24)26-17-27(20-31-19-26)33-37(35,36)28-16-15-22-9-7-8-14-25(22)18-28;3-2(4,5)1(6)7/h1-16,18,26-27,29,31,33H,17,19-21H2,(H,32,34);(H,6,7)/t26-,27+;/m0./s1
InChIKeyAATAIFWHLZCAAD-MFHXMFJOSA-N
XLogP4.68
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.69
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 160929581) is (3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC(c1ccccc1)c1ccccc1)[C@@H]1CNC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AATAIFWHLZCAAD-MFHXMFJOSA-N. The full InChI is InChI=1S/C30H31N3O3S.C2HF3O2/c34-30(32-21-29(23-10-3-1-4-11-23)24-12-5-2-6-13-24)26-17-27(20-31-19-26)33-37(35,36)28-16-15-22-9-7-8-14-25(22)18-28;3-2(4,5)1(6)7/h1-16,18,26-27,29,31,33H,17,19-21H2,(H,32,34);(H,6,7)/t26-,27+;/m0./s1.
What are the key properties of (3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 627.69 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160929581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).