(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C22H23FN6O4S — CID 28595338

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESNc1nc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H23FN6O4S/c23-16-6-8-18(9-7-16)34(31,32)29-12-10-15(11-13-29)20(30)33-14-19-26-21(24)28-22(27-19)25-17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H3,24,25,26,27,28)
InChIKeyLMUUOPZAYMTQIB-UHFFFAOYSA-N
MW486.53 g/mol
LogP2.48
Rot. Bonds7

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 28595338) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID28595338
Molecular FormulaC22H23FN6O4S
Molecular Weight486.53 g/mol
Exact Mass486.15
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESNc1nc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H23FN6O4S/c23-16-6-8-18(9-7-16)34(31,32)29-12-10-15(11-13-29)20(30)33-14-19-26-21(24)28-22(27-19)25-17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H3,24,25,26,27,28)
InChIKeyLMUUOPZAYMTQIB-UHFFFAOYSA-N
XLogP2.48
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 28595338) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is Nc1nc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is LMUUOPZAYMTQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4S/c23-16-6-8-18(9-7-16)34(31,32)29-12-10-15(11-13-29)20(30)33-14-19-26-21(24)28-22(27-19)25-17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H3,24,25,26,27,28).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 28595338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).