N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide

C28H29F2N3O4 — CID 54203120

IUPACN-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide
SMILESO=C(N[C@H]1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29F2N3O4/c29-22-9-3-19(4-10-22)25(20-5-11-23(30)12-6-20)2-1-16-32-17-15-26(27(34)18-32)31-28(35)21-7-13-24(14-8-21)33(36)37/h3-14,25-27,34H,1-2,15-18H2,(H,31,35)/t26-,27-/m0/s1
InChIKeyPQPWNVHQWWWSIC-SVBPBHIXSA-N
MW509.55 g/mol
LogP4.65
Rot. Bonds9

About N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide

N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide (PubChem CID 54203120) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide
PubChem CID54203120
Molecular FormulaC28H29F2N3O4
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC NameN-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide
SMILESO=C(N[C@H]1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29F2N3O4/c29-22-9-3-19(4-10-22)25(20-5-11-23(30)12-6-20)2-1-16-32-17-15-26(27(34)18-32)31-28(35)21-7-13-24(14-8-21)33(36)37/h3-14,25-27,34H,1-2,15-18H2,(H,31,35)/t26-,27-/m0/s1
InChIKeyPQPWNVHQWWWSIC-SVBPBHIXSA-N
XLogP4.65
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride
CID 67914589
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide
CID 154566475
N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 54534798
4-fluoro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702481
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
CID 104957240
4-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide
CID 14230271
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]cyclohexyl]benzamide
CID 2912791
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide?
The IUPAC name of N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide (CID 54203120) is N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide is O=C(N[C@H]1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide?
The InChIKey is PQPWNVHQWWWSIC-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c29-22-9-3-19(4-10-22)25(20-5-11-23(30)12-6-20)2-1-16-32-17-15-26(27(34)18-32)31-28(35)21-7-13-24(14-8-21)33(36)37/h3-14,25-27,34H,1-2,15-18H2,(H,31,35)/t26-,27-/m0/s1.
What are the key properties of N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide?
N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide has a molecular weight of 509.55 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 54203120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).