5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde

C25H24FN3O2 — CID 87722522

IUPAC5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde
SMILESCc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccnc2)CN(C)C[C@@H]1c1cncc(C=O)c1
InChIInChI=1S/C25H24FN3O2/c1-16-20(6-3-7-23(16)26)24-21(19-9-17(15-30)10-28-12-19)13-29(2)14-22(24)25(31)18-5-4-8-27-11-18/h3-12,15,21-22,24H,13-14H2,1-2H3/t21-,22+,24-/m1/s1
InChIKeyWMXQNNKOQCTAPK-AOHZBQACSA-N
MW417.48 g/mol
LogP4.05
Rot. Bonds5

About 5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde

5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde (PubChem CID 87722522) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde
PubChem CID87722522
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde
SMILESCc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccnc2)CN(C)C[C@@H]1c1cncc(C=O)c1
InChIInChI=1S/C25H24FN3O2/c1-16-20(6-3-7-23(16)26)24-21(19-9-17(15-30)10-28-12-19)13-29(2)14-22(24)25(31)18-5-4-8-27-11-18/h3-12,15,21-22,24H,13-14H2,1-2H3/t21-,22+,24-/m1/s1
InChIKeyWMXQNNKOQCTAPK-AOHZBQACSA-N
XLogP4.05
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde?
The IUPAC name of 5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde (CID 87722522) is 5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde is Cc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccnc2)CN(C)C[C@@H]1c1cncc(C=O)c1.
What is the InChIKey of 5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde?
The InChIKey is WMXQNNKOQCTAPK-AOHZBQACSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-16-20(6-3-7-23(16)26)24-21(19-9-17(15-30)10-28-12-19)13-29(2)14-22(24)25(31)18-5-4-8-27-11-18/h3-12,15,21-22,24H,13-14H2,1-2H3/t21-,22+,24-/m1/s1.
What are the key properties of 5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde?
5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde has a molecular weight of 417.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 87722522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).