N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine

C18H19F3N4O4S — CID 126889655

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H19F3N4O4S/c19-18(20,21)16-10-17(23-11-22-16)24-12-3-5-25(6-4-12)30(26,27)13-1-2-14-15(9-13)29-8-7-28-14/h1-2,9-12H,3-8H2,(H,22,23,24)
InChIKeyUNLKUAUTRVXVRZ-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.53
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine

N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 126889655) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID126889655
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H19F3N4O4S/c19-18(20,21)16-10-17(23-11-22-16)24-12-3-5-25(6-4-12)30(26,27)13-1-2-14-15(9-13)29-8-7-28-14/h1-2,9-12H,3-8H2,(H,22,23,24)
InChIKeyUNLKUAUTRVXVRZ-UHFFFAOYSA-N
XLogP2.53
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine
CID 100739062
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542
N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479216
4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine
CID 121162300
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
CID 650819
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine
CID 71781189
6-N-[1-(benzenesulfonyl)piperidin-4-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171689746

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 126889655) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is UNLKUAUTRVXVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c19-18(20,21)16-10-17(23-11-22-16)24-12-3-5-25(6-4-12)30(26,27)13-1-2-14-15(9-13)29-8-7-28-14/h1-2,9-12H,3-8H2,(H,22,23,24).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 444.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 126889655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).