1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde

C24H29FN2O3 — CID 174818502

IUPAC1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde
SMILESCOc1ccc([C@@H]2CCN(C3CCN(Cc4ccc(F)cc4)C3C=O)C[C@H]2O)cc1
InChIInChI=1S/C24H29FN2O3/c1-30-20-8-4-18(5-9-20)21-10-12-27(15-24(21)29)22-11-13-26(23(22)16-28)14-17-2-6-19(25)7-3-17/h2-9,16,21-24,29H,10-15H2,1H3/t21-,22?,23?,24+/m0/s1
InChIKeyYBHCNZUUIBTGIS-FPPAHVCDSA-N
MW412.51 g/mol
LogP2.83
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde

1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde (PubChem CID 174818502) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde
PubChem CID174818502
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde
SMILESCOc1ccc([C@@H]2CCN(C3CCN(Cc4ccc(F)cc4)C3C=O)C[C@H]2O)cc1
InChIInChI=1S/C24H29FN2O3/c1-30-20-8-4-18(5-9-20)21-10-12-27(15-24(21)29)22-11-13-26(23(22)16-28)14-17-2-6-19(25)7-3-17/h2-9,16,21-24,29H,10-15H2,1H3/t21-,22?,23?,24+/m0/s1
InChIKeyYBHCNZUUIBTGIS-FPPAHVCDSA-N
XLogP2.83
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol
CID 174931072
(3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol
CID 174930155
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
1-[(4-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207512
[(3R,3aR,7aS)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596509
1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207472
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
[(3S,4R)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-3-yl]methanol
CID 11220784
1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine
CID 19832084
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
(4R)-2-[(4-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperidin-1-yl]-1,2-oxazolidin-3-one
CID 129031169
(3R,4S)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 18635514

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde (CID 174818502) is 1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde is COc1ccc([C@@H]2CCN(C3CCN(Cc4ccc(F)cc4)C3C=O)C[C@H]2O)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde?
The InChIKey is YBHCNZUUIBTGIS-FPPAHVCDSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-30-20-8-4-18(5-9-20)21-10-12-27(15-24(21)29)22-11-13-26(23(22)16-28)14-17-2-6-19(25)7-3-17/h2-9,16,21-24,29H,10-15H2,1H3/t21-,22?,23?,24+/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde?
1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde has a molecular weight of 412.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 174818502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).