1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide

C28H29FN2O2 — CID 138606896

IUPAC1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide
SMILESCc1c(/C=C/c2ccc(CN3CCCC(O)C3C(N)=O)cc2F)cccc1-c1ccccc1
InChIInChI=1S/C28H29FN2O2/c1-19-21(9-5-10-24(19)22-7-3-2-4-8-22)14-15-23-13-12-20(17-25(23)29)18-31-16-6-11-26(32)27(31)28(30)33/h2-5,7-10,12-15,17,26-27,32H,6,11,16,18H2,1H3,(H2,30,33)/b15-14+
InChIKeyPHHVEZBZCRXDCF-CCEZHUSRSA-N
MW444.55 g/mol
LogP4.78
Rot. Bonds6

About 1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide

1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide (PubChem CID 138606896) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide
PubChem CID138606896
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide
SMILESCc1c(/C=C/c2ccc(CN3CCCC(O)C3C(N)=O)cc2F)cccc1-c1ccccc1
InChIInChI=1S/C28H29FN2O2/c1-19-21(9-5-10-24(19)22-7-3-2-4-8-22)14-15-23-13-12-20(17-25(23)29)18-31-16-6-11-26(32)27(31)28(30)33/h2-5,7-10,12-15,17,26-27,32H,6,11,16,18H2,1H3,(H2,30,33)/b15-14+
InChIKeyPHHVEZBZCRXDCF-CCEZHUSRSA-N
XLogP4.78
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide?
The IUPAC name of 1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide (CID 138606896) is 1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide.
What is the SMILES notation for 1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide?
The canonical SMILES for 1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide is Cc1c(/C=C/c2ccc(CN3CCCC(O)C3C(N)=O)cc2F)cccc1-c1ccccc1.
What is the InChIKey of 1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide?
The InChIKey is PHHVEZBZCRXDCF-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H29FN2O2/c1-19-21(9-5-10-24(19)22-7-3-2-4-8-22)14-15-23-13-12-20(17-25(23)29)18-31-16-6-11-26(32)27(31)28(30)33/h2-5,7-10,12-15,17,26-27,32H,6,11,16,18H2,1H3,(H2,30,33)/b15-14+.
What are the key properties of 1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide?
1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide is sourced from PubChem (CID 138606896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).