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

C31H29F3N4O2 — CID 54259584

IUPACN-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C(Cc1ccncc1)N1CCC(N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)CC1Cc1ccccc1
InChIInChI=1S/C31H29F3N4O2/c32-31(33,34)30(40)38(21-24-12-16-36-28-9-5-4-8-27(24)28)25-13-17-37(29(39)19-23-10-14-35-15-11-23)26(20-25)18-22-6-2-1-3-7-22/h1-12,14-16,25-26H,13,17-21H2
InChIKeyRCNVHZAXTOQNDV-UHFFFAOYSA-N
MW546.59 g/mol
LogP5.37
Rot. Bonds7

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

N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (PubChem CID 54259584) has the molecular formula C31H29F3N4O2 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
PubChem CID54259584
Molecular FormulaC31H29F3N4O2
Molecular Weight546.59 g/mol
Exact Mass546.22
IUPAC NameN-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C(Cc1ccncc1)N1CCC(N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)CC1Cc1ccccc1
InChIInChI=1S/C31H29F3N4O2/c32-31(33,34)30(40)38(21-24-12-16-36-28-9-5-4-8-27(24)28)25-13-17-37(29(39)19-23-10-14-35-15-11-23)26(20-25)18-22-6-2-1-3-7-22/h1-12,14-16,25-26H,13,17-21H2
InChIKeyRCNVHZAXTOQNDV-UHFFFAOYSA-N
XLogP5.37
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The IUPAC name of N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (CID 54259584) is N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.
What is the SMILES notation for N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The canonical SMILES for N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is O=C(Cc1ccncc1)N1CCC(N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)CC1Cc1ccccc1.
What is the InChIKey of N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The InChIKey is RCNVHZAXTOQNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O2/c32-31(33,34)30(40)38(21-24-12-16-36-28-9-5-4-8-27(24)28)25-13-17-37(29(39)19-23-10-14-35-15-11-23)26(20-25)18-22-6-2-1-3-7-22/h1-12,14-16,25-26H,13,17-21H2.
What are the key properties of N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide has a molecular weight of 546.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is sourced from PubChem (CID 54259584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).