(3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine

C21H24FNO — CID 59922150

IUPAC(3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine
SMILESC=C=C=C=C=C(F)[C@@H]1CCN([C@@H](C)c2ccccc2)C[C@H]1COC
InChIInChI=1S/C21H24FNO/c1-4-5-7-12-21(22)20-13-14-23(15-19(20)16-24-3)17(2)18-10-8-6-9-11-18/h6,8-11,17,19-20H,1,13-16H2,2-3H3/t17-,19-,20+/m0/s1
InChIKeyGFASQAZQKDAHNY-YSIASYRMSA-N
MW325.43 g/mol
LogP4.44
Rot. Bonds5

About (3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine

(3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine (PubChem CID 59922150) has the molecular formula C21H24FNO and a molecular weight of 325.43 g/mol. Its IUPAC name is (3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine.

Molecular Properties

Compound Name(3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine
PubChem CID59922150
Molecular FormulaC21H24FNO
Molecular Weight325.43 g/mol
Exact Mass325.18
IUPAC Name(3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine
SMILESC=C=C=C=C=C(F)[C@@H]1CCN([C@@H](C)c2ccccc2)C[C@H]1COC
InChIInChI=1S/C21H24FNO/c1-4-5-7-12-21(22)20-13-14-23(15-19(20)16-24-3)17(2)18-10-8-6-9-11-18/h6,8-11,17,19-20H,1,13-16H2,2-3H3/t17-,19-,20+/m0/s1
InChIKeyGFASQAZQKDAHNY-YSIASYRMSA-N
XLogP4.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-Benzylpiperidin-3-yl)methanol
CID 10398044
(R)-1-benzyl-2-((R)-2-methoxy-1-phenylethyl)piperidine
CID 16719672
US11214540, Example 21
CID 142475107
US11214540, Example 58
CID 142475228
US11214540, Example 36
CID 142475381
3-[(4-Tert-butylphenyl)methyl]-9-oxa-3-azaspiro[5.5]undecane
CID 145989321
(1-benzylpiperidin-3-yl)methyl N-ethyl-N-methylcarbamate
CID 162670599
Morpholine, 4-(1-phenylethyl)-
CID 600557
trans 1-Benzyl-4-(4-fluorophenyl)-3-piperidinemethanol
CID 10881101
2-(1-Benzylpiperidin-4-yl)ethanol
CID 2725029
4,4-Difluoro-1-(phenylmethyl)-3-piperidinemethanol
CID 68290143
(1-(4-Fluorobenzyl)piperidin-3-yl)methanol
CID 2843084

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine?
The IUPAC name of (3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine (CID 59922150) is (3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine.
What is the SMILES notation for (3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine?
The canonical SMILES for (3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine is C=C=C=C=C=C(F)[C@@H]1CCN([C@@H](C)c2ccccc2)C[C@H]1COC.
What is the InChIKey of (3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine?
The InChIKey is GFASQAZQKDAHNY-YSIASYRMSA-N. The full InChI is InChI=1S/C21H24FNO/c1-4-5-7-12-21(22)20-13-14-23(15-19(20)16-24-3)17(2)18-10-8-6-9-11-18/h6,8-11,17,19-20H,1,13-16H2,2-3H3/t17-,19-,20+/m0/s1.
What are the key properties of (3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine?
(3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine has a molecular weight of 325.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine is sourced from PubChem (CID 59922150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).