1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde

C27H26FNO3 — CID 170706906

IUPAC1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C27H26FNO3/c28-25-14-20(29-12-10-18(16-30)11-13-29)6-8-22(25)27-23-9-7-21(31)15-26(23)32-17-24(27)19-4-2-1-3-5-19/h1-9,14-16,18,24,27,31H,10-13,17H2/t24-,27-/m1/s1
InChIKeyRDGSYEFIVQLCRE-SHQCIBLASA-N
MW431.51 g/mol
LogP5.25
Rot. Bonds4

About 1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde

1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170706906) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID170706906
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C27H26FNO3/c28-25-14-20(29-12-10-18(16-30)11-13-29)6-8-22(25)27-23-9-7-21(31)15-26(23)32-17-24(27)19-4-2-1-3-5-19/h1-9,14-16,18,24,27,31H,10-13,17H2/t24-,27-/m1/s1
InChIKeyRDGSYEFIVQLCRE-SHQCIBLASA-N
XLogP5.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde (CID 170706906) is 1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)c(F)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is RDGSYEFIVQLCRE-SHQCIBLASA-N. The full InChI is InChI=1S/C27H26FNO3/c28-25-14-20(29-12-10-18(16-30)11-13-29)6-8-22(25)27-23-9-7-21(31)15-26(23)32-17-24(27)19-4-2-1-3-5-19/h1-9,14-16,18,24,27,31H,10-13,17H2/t24-,27-/m1/s1.
What are the key properties of 1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde?
1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 431.51 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170706906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).