[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C21H23F3N4O5S — CID 24816821

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H23F3N4O5S/c1-13(19(29)27-16-3-5-17(6-4-16)34(25,31)32)33-20(30)14-8-10-28(11-9-14)18-7-2-15(12-26-18)21(22,23)24/h2-7,12-14H,8-11H2,1H3,(H,27,29)(H2,25,31,32)
InChIKeyVZZNCEBWXGUSFO-UHFFFAOYSA-N
MW500.50 g/mol
LogP2.53
Rot. Bonds6

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 24816821) has the molecular formula C21H23F3N4O5S and a molecular weight of 500.50 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID24816821
Molecular FormulaC21H23F3N4O5S
Molecular Weight500.50 g/mol
Exact Mass500.13
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H23F3N4O5S/c1-13(19(29)27-16-3-5-17(6-4-16)34(25,31)32)33-20(30)14-8-10-28(11-9-14)18-7-2-15(12-26-18)21(22,23)24/h2-7,12-14H,8-11H2,1H3,(H,27,29)(H2,25,31,32)
InChIKeyVZZNCEBWXGUSFO-UHFFFAOYSA-N
XLogP2.53
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 24816821) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is CC(OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is VZZNCEBWXGUSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O5S/c1-13(19(29)27-16-3-5-17(6-4-16)34(25,31)32)33-20(30)14-8-10-28(11-9-14)18-7-2-15(12-26-18)21(22,23)24/h2-7,12-14H,8-11H2,1H3,(H,27,29)(H2,25,31,32).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 500.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 24816821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).