1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C27H33F2N3O — CID 110168374

IUPAC1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(CCC=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H33F2N3O/c28-23-10-6-21(7-11-23)25(22-8-12-24(29)13-9-22)5-4-16-31-19-14-27(15-20-31,26(30)33)32-17-2-1-3-18-32/h5-13H,1-4,14-20H2,(H2,30,33)
InChIKeyRIJOKTVHTICCCW-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.59
Rot. Bonds7

About 1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 110168374) has the molecular formula C27H33F2N3O and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID110168374
Molecular FormulaC27H33F2N3O
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(CCC=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H33F2N3O/c28-23-10-6-21(7-11-23)25(22-8-12-24(29)13-9-22)5-4-16-31-19-14-27(15-20-31,26(30)33)32-17-2-1-3-18-32/h5-13H,1-4,14-20H2,(H2,30,33)
InChIKeyRIJOKTVHTICCCW-UHFFFAOYSA-N
XLogP4.59
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 110168374) is 1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(CCC=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is RIJOKTVHTICCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O/c28-23-10-6-21(7-11-23)25(22-8-12-24(29)13-9-22)5-4-16-31-19-14-27(15-20-31,26(30)33)32-17-2-1-3-18-32/h5-13H,1-4,14-20H2,(H2,30,33).
What are the key properties of 1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 110168374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).