4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide

C31H37FN2O4 — CID 126676938

IUPAC4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(OCCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C31H37FN2O4/c1-36-19-2-17-34-31(35)25-7-13-29(14-8-25)38-22-26-21-33-18-15-30(26)24-5-11-28(12-6-24)37-20-16-23-3-9-27(32)10-4-23/h3-14,26,30,33H,2,15-22H2,1H3,(H,34,35)/t26-,30-/m0/s1
InChIKeyOFCSSYTYBHPIAW-YZNIXAGQSA-N
MW520.65 g/mol
LogP4.99
Rot. Bonds13

About 4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide

4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide (PubChem CID 126676938) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide
PubChem CID126676938
Molecular FormulaC31H37FN2O4
Molecular Weight520.65 g/mol
Exact Mass520.27
IUPAC Name4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(OCCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C31H37FN2O4/c1-36-19-2-17-34-31(35)25-7-13-29(14-8-25)38-22-26-21-33-18-15-30(26)24-5-11-28(12-6-24)37-20-16-23-3-9-27(32)10-4-23/h3-14,26,30,33H,2,15-22H2,1H3,(H,34,35)/t26-,30-/m0/s1
InChIKeyOFCSSYTYBHPIAW-YZNIXAGQSA-N
XLogP4.99
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide
CID 126676925
N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide
CID 126676935
N-[3-(4-fluorophenoxy)propyl]-4-(methoxymethyl)benzamide
CID 60601538
4-N-[2-(4-fluorophenyl)ethyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045277
4-[[(4R)-4-(4-butoxyphenyl)piperidin-3-yl]methoxy]benzamide
CID 145270513
3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine
CID 19832107
2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride
CID 168915271
(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842104
4-cyano-N-[4-(4-fluorophenoxy)butyl]benzamide
CID 42572241
(3R,4S)-4-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]piperidine
CID 54239492
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255
4-butoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534630

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide (CID 126676938) is 4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(OCCc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide?
The InChIKey is OFCSSYTYBHPIAW-YZNIXAGQSA-N. The full InChI is InChI=1S/C31H37FN2O4/c1-36-19-2-17-34-31(35)25-7-13-29(14-8-25)38-22-26-21-33-18-15-30(26)24-5-11-28(12-6-24)37-20-16-23-3-9-27(32)10-4-23/h3-14,26,30,33H,2,15-22H2,1H3,(H,34,35)/t26-,30-/m0/s1.
What are the key properties of 4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide?
4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide has a molecular weight of 520.65 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 126676938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).