1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine

C21H33FN6O2S — CID 151287937

IUPAC1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine
SMILESCC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CCC(N(C)C)CC2)n1
InChIInChI=1S/C21H33FN6O2S/c1-13(2)17-11-15(22)12-18(14(3)4)19(17)23-20-24-21(26-25-20)31(29,30)28-9-7-16(8-10-28)27(5)6/h11-14,16H,7-10H2,1-6H3,(H2,23,24,25,26)
InChIKeyNZUSOJOEWVAISM-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.65
Rot. Bonds7

About 1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine

1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 151287937) has the molecular formula C21H33FN6O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine
PubChem CID151287937
Molecular FormulaC21H33FN6O2S
Molecular Weight452.60 g/mol
Exact Mass452.24
IUPAC Name1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine
SMILESCC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CCC(N(C)C)CC2)n1
InChIInChI=1S/C21H33FN6O2S/c1-13(2)17-11-15(22)12-18(14(3)4)19(17)23-20-24-21(26-25-20)31(29,30)28-9-7-16(8-10-28)27(5)6/h11-14,16H,7-10H2,1-6H3,(H2,23,24,25,26)
InChIKeyNZUSOJOEWVAISM-UHFFFAOYSA-N
XLogP3.65
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine (CID 151287937) is 1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine is CC(C)c1cc(F)cc(C(C)C)c1Nc1n[nH]c(S(=O)(=O)N2CCC(N(C)C)CC2)n1.
What is the InChIKey of 1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is NZUSOJOEWVAISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN6O2S/c1-13(2)17-11-15(22)12-18(14(3)4)19(17)23-20-24-21(26-25-20)31(29,30)28-9-7-16(8-10-28)27(5)6/h11-14,16H,7-10H2,1-6H3,(H2,23,24,25,26).
What are the key properties of 1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine?
1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 452.60 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-fluoro-2,6-di(propan-2-yl)anilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 151287937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).