N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide

C36H32F3N3O2 — CID 57233831

IUPACN-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C(Cc1ccc2ccccc2c1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C36H32F3N3O2/c37-36(38,39)35(44)42(24-29-16-18-40-33-13-7-6-12-32(29)33)30-17-19-41(31(23-30)21-25-8-2-1-3-9-25)34(43)22-26-14-15-27-10-4-5-11-28(27)20-26/h1-16,18,20,30-31H,17,19,21-24H2/t30-,31+/m0/s1
InChIKeyXICLUQMVUNUPBG-IOWSJCHKSA-N
MW595.67 g/mol
LogP7.12
Rot. Bonds7

About N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide

N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (PubChem CID 57233831) has the molecular formula C36H32F3N3O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
PubChem CID57233831
Molecular FormulaC36H32F3N3O2
Molecular Weight595.67 g/mol
Exact Mass595.24
IUPAC NameN-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C(Cc1ccc2ccccc2c1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C36H32F3N3O2/c37-36(38,39)35(44)42(24-29-16-18-40-33-13-7-6-12-32(29)33)30-17-19-41(31(23-30)21-25-8-2-1-3-9-25)34(43)22-26-14-15-27-10-4-5-11-28(27)20-26/h1-16,18,20,30-31H,17,19,21-24H2/t30-,31+/m0/s1
InChIKeyXICLUQMVUNUPBG-IOWSJCHKSA-N
XLogP7.12
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The IUPAC name of N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (CID 57233831) is N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.
What is the SMILES notation for N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The canonical SMILES for N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is O=C(Cc1ccc2ccccc2c1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1.
What is the InChIKey of N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The InChIKey is XICLUQMVUNUPBG-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H32F3N3O2/c37-36(38,39)35(44)42(24-29-16-18-40-33-13-7-6-12-32(29)33)30-17-19-41(31(23-30)21-25-8-2-1-3-9-25)34(43)22-26-14-15-27-10-4-5-11-28(27)20-26/h1-16,18,20,30-31H,17,19,21-24H2/t30-,31+/m0/s1.
What are the key properties of N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide has a molecular weight of 595.67 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-benzyl-1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is sourced from PubChem (CID 57233831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).