1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde

C27H29FN4O4S — CID 142581347

IUPAC1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O)(c3ccccc3)CC2)CC1
InChIInChI=1S/C27H29FN4O4S/c1-37(35,36)32-15-13-31(14-16-32)26(34)23-18-29-24-8-7-21(28)17-22(24)25(23)30-11-9-27(19-33,10-12-30)20-5-3-2-4-6-20/h2-8,17-19H,9-16H2,1H3
InChIKeyVOXMVUIBQYRLEA-UHFFFAOYSA-N
MW524.62 g/mol
LogP2.83
Rot. Bonds5

About 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde

1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde (PubChem CID 142581347) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde
PubChem CID142581347
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Name1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O)(c3ccccc3)CC2)CC1
InChIInChI=1S/C27H29FN4O4S/c1-37(35,36)32-15-13-31(14-16-32)26(34)23-18-29-24-8-7-21(28)17-22(24)25(23)30-11-9-27(19-33,10-12-30)20-5-3-2-4-6-20/h2-8,17-19H,9-16H2,1H3
InChIKeyVOXMVUIBQYRLEA-UHFFFAOYSA-N
XLogP2.83
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde?
The IUPAC name of 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde (CID 142581347) is 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde.
What is the SMILES notation for 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde?
The canonical SMILES for 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde is CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O)(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde?
The InChIKey is VOXMVUIBQYRLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-37(35,36)32-15-13-31(14-16-32)26(34)23-18-29-24-8-7-21(28)17-22(24)25(23)30-11-9-27(19-33,10-12-30)20-5-3-2-4-6-20/h2-8,17-19H,9-16H2,1H3.
What are the key properties of 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde?
1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde has a molecular weight of 524.62 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbaldehyde is sourced from PubChem (CID 142581347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).