2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde

C23H21F3N2O4S2 — CID 88880208

IUPAC2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde
SMILESCc1nc(-c2cccc(C3CC(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CCN3C=O)c2)cs1
InChIInChI=1S/C23H21F3N2O4S2/c1-15-27-21(13-33-15)16-4-2-5-17(10-16)22-12-20(8-9-28(22)14-29)34(30,31)19-7-3-6-18(11-19)32-23(24,25)26/h2-7,10-11,13-14,20,22H,8-9,12H2,1H3
InChIKeyUVILTUXJSJNISL-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.15
Rot. Bonds6

About 2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde

2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde (PubChem CID 88880208) has the molecular formula C23H21F3N2O4S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde
PubChem CID88880208
Molecular FormulaC23H21F3N2O4S2
Molecular Weight510.56 g/mol
Exact Mass510.09
IUPAC Name2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde
SMILESCc1nc(-c2cccc(C3CC(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CCN3C=O)c2)cs1
InChIInChI=1S/C23H21F3N2O4S2/c1-15-27-21(13-33-15)16-4-2-5-17(10-16)22-12-20(8-9-28(22)14-29)34(30,31)19-7-3-6-18(11-19)32-23(24,25)26/h2-7,10-11,13-14,20,22H,8-9,12H2,1H3
InChIKeyUVILTUXJSJNISL-UHFFFAOYSA-N
XLogP5.15
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.15
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 2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde?
The IUPAC name of 2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde (CID 88880208) is 2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde.
What is the SMILES notation for 2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde?
The canonical SMILES for 2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde is Cc1nc(-c2cccc(C3CC(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CCN3C=O)c2)cs1.
What is the InChIKey of 2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde?
The InChIKey is UVILTUXJSJNISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4S2/c1-15-27-21(13-33-15)16-4-2-5-17(10-16)22-12-20(8-9-28(22)14-29)34(30,31)19-7-3-6-18(11-19)32-23(24,25)26/h2-7,10-11,13-14,20,22H,8-9,12H2,1H3.
What are the key properties of 2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde?
2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde has a molecular weight of 510.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbaldehyde is sourced from PubChem (CID 88880208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).