N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

C29H26FN3O2 — CID 70692194

IUPACN-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1C[C@@H](F)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C29H26FN3O2/c30-22-15-17-33(29(35)25-13-5-4-12-24(25)20-8-2-1-3-9-20)23(18-22)19-32-28(34)26-14-6-10-21-11-7-16-31-27(21)26/h1-14,16,22-23H,15,17-19H2,(H,32,34)/t22-,23-/m0/s1
InChIKeyZKSNDTPCNNMBCL-GOTSBHOMSA-N
MW467.54 g/mol
LogP5.27
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70692194) has the molecular formula C29H26FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID70692194
Molecular FormulaC29H26FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.20
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1C[C@@H](F)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C29H26FN3O2/c30-22-15-17-33(29(35)25-13-5-4-12-24(25)20-8-2-1-3-9-20)23(18-22)19-32-28(34)26-14-6-10-21-11-7-16-31-27(21)26/h1-14,16,22-23H,15,17-19H2,(H,32,34)/t22-,23-/m0/s1
InChIKeyZKSNDTPCNNMBCL-GOTSBHOMSA-N
XLogP5.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70692194) is N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is O=C(NC[C@@H]1C[C@@H](F)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is ZKSNDTPCNNMBCL-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H26FN3O2/c30-22-15-17-33(29(35)25-13-5-4-12-24(25)20-8-2-1-3-9-20)23(18-22)19-32-28(34)26-14-6-10-21-11-7-16-31-27(21)26/h1-14,16,22-23H,15,17-19H2,(H,32,34)/t22-,23-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70692194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).