N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide

C33H33F3N4O2 — CID 54152930

IUPACN-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCC(N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)CC1Cc1ccccc1
InChIInChI=1S/C33H33F3N4O2/c34-33(35,36)32(42)40(22-25-15-17-38-30-14-8-7-13-28(25)30)26-16-18-39(27(21-26)19-23-9-3-1-4-10-23)31(41)29(37)20-24-11-5-2-6-12-24/h1-15,17,26-27,29H,16,18-22,37H2/t26?,27?,29-/m1/s1
InChIKeyOIZQBERLXBAUHZ-VMJMFXBVSA-N
MW574.65 g/mol
LogP5.30
Rot. Bonds8

About N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide

N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (PubChem CID 54152930) has the molecular formula C33H33F3N4O2 and a molecular weight of 574.65 g/mol. Its IUPAC name is N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
PubChem CID54152930
Molecular FormulaC33H33F3N4O2
Molecular Weight574.65 g/mol
Exact Mass574.26
IUPAC NameN-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCC(N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)CC1Cc1ccccc1
InChIInChI=1S/C33H33F3N4O2/c34-33(35,36)32(42)40(22-25-15-17-38-30-14-8-7-13-28(25)30)26-16-18-39(27(21-26)19-23-9-3-1-4-10-23)31(41)29(37)20-24-11-5-2-6-12-24/h1-15,17,26-27,29H,16,18-22,37H2/t26?,27?,29-/m1/s1
InChIKeyOIZQBERLXBAUHZ-VMJMFXBVSA-N
XLogP5.30
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The IUPAC name of N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (CID 54152930) is N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.
What is the SMILES notation for N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The canonical SMILES for N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is N[C@H](Cc1ccccc1)C(=O)N1CCC(N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)CC1Cc1ccccc1.
What is the InChIKey of N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The InChIKey is OIZQBERLXBAUHZ-VMJMFXBVSA-N. The full InChI is InChI=1S/C33H33F3N4O2/c34-33(35,36)32(42)40(22-25-15-17-38-30-14-8-7-13-28(25)30)26-16-18-39(27(21-26)19-23-9-3-1-4-10-23)31(41)29(37)20-24-11-5-2-6-12-24/h1-15,17,26-27,29H,16,18-22,37H2/t26?,27?,29-/m1/s1.
What are the key properties of N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide has a molecular weight of 574.65 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-2-amino-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is sourced from PubChem (CID 54152930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).