N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide

C28H39FN4O — CID 166141503

IUPACN-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide
SMILESCC(C)c1ccc(C2CCN(C(=O)Nc3c(F)cccc3N3CCN(C(C)C)CC3)CC2)cc1
InChIInChI=1S/C28H39FN4O/c1-20(2)22-8-10-23(11-9-22)24-12-14-33(15-13-24)28(34)30-27-25(29)6-5-7-26(27)32-18-16-31(17-19-32)21(3)4/h5-11,20-21,24H,12-19H2,1-4H3,(H,30,34)
InChIKeyJQFLQWRYCZUIJG-UHFFFAOYSA-N
MW466.65 g/mol
LogP5.89
Rot. Bonds5

About N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide

N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide (PubChem CID 166141503) has the molecular formula C28H39FN4O and a molecular weight of 466.65 g/mol. Its IUPAC name is N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide
PubChem CID166141503
Molecular FormulaC28H39FN4O
Molecular Weight466.65 g/mol
Exact Mass466.31
IUPAC NameN-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide
SMILESCC(C)c1ccc(C2CCN(C(=O)Nc3c(F)cccc3N3CCN(C(C)C)CC3)CC2)cc1
InChIInChI=1S/C28H39FN4O/c1-20(2)22-8-10-23(11-9-22)24-12-14-33(15-13-24)28(34)30-27-25(29)6-5-7-26(27)32-18-16-31(17-19-32)21(3)4/h5-11,20-21,24H,12-19H2,1-4H3,(H,30,34)
InChIKeyJQFLQWRYCZUIJG-UHFFFAOYSA-N
XLogP5.89
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide?
The IUPAC name of N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide (CID 166141503) is N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide?
The canonical SMILES for N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide is CC(C)c1ccc(C2CCN(C(=O)Nc3c(F)cccc3N3CCN(C(C)C)CC3)CC2)cc1.
What is the InChIKey of N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide?
The InChIKey is JQFLQWRYCZUIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O/c1-20(2)22-8-10-23(11-9-22)24-12-14-33(15-13-24)28(34)30-27-25(29)6-5-7-26(27)32-18-16-31(17-19-32)21(3)4/h5-11,20-21,24H,12-19H2,1-4H3,(H,30,34).
What are the key properties of N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide?
N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide has a molecular weight of 466.65 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-(4-propan-2-ylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 166141503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).