N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

C29H25F2N3O2 — CID 70696351

IUPACN-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1CCC(F)(F)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C29H25F2N3O2/c30-29(31)16-15-22(18-33-27(35)25-14-6-10-21-11-7-17-32-26(21)25)34(19-29)28(36)24-13-5-4-12-23(24)20-8-2-1-3-9-20/h1-14,17,22H,15-16,18-19H2,(H,33,35)/t22-/m0/s1
InChIKeyVGFZJFYRKGSKGE-QFIPXVFZSA-N
MW485.53 g/mol
LogP5.57
Rot. Bonds5

About N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70696351) has the molecular formula C29H25F2N3O2 and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID70696351
Molecular FormulaC29H25F2N3O2
Molecular Weight485.53 g/mol
Exact Mass485.19
IUPAC NameN-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESO=C(NC[C@@H]1CCC(F)(F)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C29H25F2N3O2/c30-29(31)16-15-22(18-33-27(35)25-14-6-10-21-11-7-17-32-26(21)25)34(19-29)28(36)24-13-5-4-12-23(24)20-8-2-1-3-9-20/h1-14,17,22H,15-16,18-19H2,(H,33,35)/t22-/m0/s1
InChIKeyVGFZJFYRKGSKGE-QFIPXVFZSA-N
XLogP5.57
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70696351) is N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is O=C(NC[C@@H]1CCC(F)(F)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12.
What is the InChIKey of N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is VGFZJFYRKGSKGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H25F2N3O2/c30-29(31)16-15-22(18-33-27(35)25-14-6-10-21-11-7-17-32-26(21)25)34(19-29)28(36)24-13-5-4-12-23(24)20-8-2-1-3-9-20/h1-14,17,22H,15-16,18-19H2,(H,33,35)/t22-/m0/s1.
What are the key properties of N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 485.53 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70696351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).