2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile

C21H25F3N6O3S — CID 177048480

IUPAC2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
SMILESCN(CCCO)c1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)CC2)ccc1C#N
InChIInChI=1S/C21H25F3N6O3S/c1-29(7-2-10-31)19-11-18(4-3-15(19)12-25)34(32,33)30-8-5-17(6-9-30)28-20-26-13-16(14-27-20)21(22,23)24/h3-4,11,13-14,17,31H,2,5-10H2,1H3,(H,26,27,28)
InChIKeyULZMKRDKEUHEIJ-UHFFFAOYSA-N
MW498.53 g/mol
LogP2.45
Rot. Bonds8

About 2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile

2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 177048480) has the molecular formula C21H25F3N6O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID177048480
Molecular FormulaC21H25F3N6O3S
Molecular Weight498.53 g/mol
Exact Mass498.17
IUPAC Name2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
SMILESCN(CCCO)c1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)CC2)ccc1C#N
InChIInChI=1S/C21H25F3N6O3S/c1-29(7-2-10-31)19-11-18(4-3-15(19)12-25)34(32,33)30-8-5-17(6-9-30)28-20-26-13-16(14-27-20)21(22,23)24/h3-4,11,13-14,17,31H,2,5-10H2,1H3,(H,26,27,28)
InChIKeyULZMKRDKEUHEIJ-UHFFFAOYSA-N
XLogP2.45
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (CID 177048480) is 2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is CN(CCCO)c1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)CC2)ccc1C#N.
What is the InChIKey of 2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ULZMKRDKEUHEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3S/c1-29(7-2-10-31)19-11-18(4-3-15(19)12-25)34(32,33)30-8-5-17(6-9-30)28-20-26-13-16(14-27-20)21(22,23)24/h3-4,11,13-14,17,31H,2,5-10H2,1H3,(H,26,27,28).
What are the key properties of 2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 498.53 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxypropyl(methyl)amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 177048480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).