4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide

C28H39FN2O2 — CID 72700353

IUPAC4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1
InChIInChI=1S/C28H39FN2O2/c1-4-5-6-17-30-27(32)25-9-7-23(8-10-25)24-11-13-26(14-12-24)33-20-22-15-18-31(19-16-22)21-28(2,3)29/h7-14,22H,4-6,15-21H2,1-3H3,(H,30,32)
InChIKeyGCYNNSSUGPBLPB-UHFFFAOYSA-N
MW454.63 g/mol
LogP6.11
Rot. Bonds11

About 4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide

4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide (PubChem CID 72700353) has the molecular formula C28H39FN2O2 and a molecular weight of 454.63 g/mol. Its IUPAC name is 4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide.

Molecular Properties

Compound Name4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide
PubChem CID72700353
Molecular FormulaC28H39FN2O2
Molecular Weight454.63 g/mol
Exact Mass454.30
IUPAC Name4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1
InChIInChI=1S/C28H39FN2O2/c1-4-5-6-17-30-27(32)25-9-7-23(8-10-25)24-11-13-26(14-12-24)33-20-22-15-18-31(19-16-22)21-28(2,3)29/h7-14,22H,4-6,15-21H2,1-3H3,(H,30,32)
InChIKeyGCYNNSSUGPBLPB-UHFFFAOYSA-N
XLogP6.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.63
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72700347
N-butyl-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)benzamide
CID 72700685
N-cyclopropyl-4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 123252184
N-benzyl-N-ethyl-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72699414
4-[4-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]phenyl]-N-(4-hydroxybutyl)benzamide
CID 123524583
methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
CID 90017587
methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate
CID 118147856
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile
CID 118147891
(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide
CID 118147872
propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
CID 161310144
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone
CID 123473822
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide?
The IUPAC name of 4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide (CID 72700353) is 4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide.
What is the SMILES notation for 4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide?
The canonical SMILES for 4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide is CCCCCNC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide?
The InChIKey is GCYNNSSUGPBLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN2O2/c1-4-5-6-17-30-27(32)25-9-7-23(8-10-25)24-11-13-26(14-12-24)33-20-22-15-18-31(19-16-22)21-28(2,3)29/h7-14,22H,4-6,15-21H2,1-3H3,(H,30,32).
What are the key properties of 4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide?
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide has a molecular weight of 454.63 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide is sourced from PubChem (CID 72700353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).