N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C25H29F3N6O3S — CID 155688574

IUPACN-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S(=O)(Cc1ccccc1)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIInChI=1S/C25H29F3N6O3S/c26-25(27,28)22-15-29-24(32-23(22)19-14-30-34(16-19)21-8-12-37-13-9-21)31-20-6-10-33(11-7-20)38(35,36)17-18-4-2-1-3-5-18/h1-5,14-16,20-21H,6-13,17H2,(H,29,31,32)
InChIKeyWFMWOFJHKHGNOU-UHFFFAOYSA-N
MW550.61 g/mol
LogP4.12
Rot. Bonds7

About N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688574) has the molecular formula C25H29F3N6O3S and a molecular weight of 550.61 g/mol. Its IUPAC name is N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688574
Molecular FormulaC25H29F3N6O3S
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC NameN-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S(=O)(Cc1ccccc1)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIInChI=1S/C25H29F3N6O3S/c26-25(27,28)22-15-29-24(32-23(22)19-14-30-34(16-19)21-8-12-37-13-9-21)31-20-6-10-33(11-7-20)38(35,36)17-18-4-2-1-3-5-18/h1-5,14-16,20-21H,6-13,17H2,(H,29,31,32)
InChIKeyWFMWOFJHKHGNOU-UHFFFAOYSA-N
XLogP4.12
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688574) is N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is O=S(=O)(Cc1ccccc1)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCOCC4)c3)n2)CC1.
What is the InChIKey of N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WFMWOFJHKHGNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3S/c26-25(27,28)22-15-29-24(32-23(22)19-14-30-34(16-19)21-8-12-37-13-9-21)31-20-6-10-33(11-7-20)38(35,36)17-18-4-2-1-3-5-18/h1-5,14-16,20-21H,6-13,17H2,(H,29,31,32).
What are the key properties of N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 550.61 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylsulfonylpiperidin-4-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).