2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone

C27H29F3N4O3S — CID 71182367

IUPAC2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone
SMILESCC(c1ncccc1CNc1nc(Cc2ccc(C(=O)CC3CCC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C27H29F3N4O3S/c1-17(38(2,36)37)25-21(7-4-12-31-25)15-33-26-22(27(28,29)30)16-32-24(34-26)14-19-8-10-20(11-9-19)23(35)13-18-5-3-6-18/h4,7-12,16-18H,3,5-6,13-15H2,1-2H3,(H,32,33,34)
InChIKeyXKFOHEBHDHTNPI-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.57
Rot. Bonds10

About 2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone

2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone (PubChem CID 71182367) has the molecular formula C27H29F3N4O3S and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone
PubChem CID71182367
Molecular FormulaC27H29F3N4O3S
Molecular Weight546.62 g/mol
Exact Mass546.19
IUPAC Name2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone
SMILESCC(c1ncccc1CNc1nc(Cc2ccc(C(=O)CC3CCC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C27H29F3N4O3S/c1-17(38(2,36)37)25-21(7-4-12-31-25)15-33-26-22(27(28,29)30)16-32-24(34-26)14-19-8-10-20(11-9-19)23(35)13-18-5-3-6-18/h4,7-12,16-18H,3,5-6,13-15H2,1-2H3,(H,32,33,34)
InChIKeyXKFOHEBHDHTNPI-UHFFFAOYSA-N
XLogP5.57
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone?
The IUPAC name of 2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone (CID 71182367) is 2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone?
The canonical SMILES for 2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone is CC(c1ncccc1CNc1nc(Cc2ccc(C(=O)CC3CCC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone?
The InChIKey is XKFOHEBHDHTNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c1-17(38(2,36)37)25-21(7-4-12-31-25)15-33-26-22(27(28,29)30)16-32-24(34-26)14-19-8-10-20(11-9-19)23(35)13-18-5-3-6-18/h4,7-12,16-18H,3,5-6,13-15H2,1-2H3,(H,32,33,34).
What are the key properties of 2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone?
2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone has a molecular weight of 546.62 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 71182367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).