6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide

C28H27F3N4O3S — CID 24762391

IUPAC6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESCN1CCC(Cc2ccc(NC(=O)c3csc4cc(Oc5cc(CO)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H27F3N4O3S/c1-35-8-6-17(7-9-35)10-18-2-3-19(11-24(18)28(29,30)31)34-27(37)23-15-39-25-13-21(4-5-22(23)25)38-26-12-20(14-36)32-16-33-26/h2-5,11-13,15-17,36H,6-10,14H2,1H3,(H,34,37)
InChIKeyBDUYHSSTKBOBNE-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.13
Rot. Bonds7

About 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide

6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 24762391) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
PubChem CID24762391
Molecular FormulaC28H27F3N4O3S
Molecular Weight556.61 g/mol
Exact Mass556.18
IUPAC Name6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESCN1CCC(Cc2ccc(NC(=O)c3csc4cc(Oc5cc(CO)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H27F3N4O3S/c1-35-8-6-17(7-9-35)10-18-2-3-19(11-24(18)28(29,30)31)34-27(37)23-15-39-25-13-21(4-5-22(23)25)38-26-12-20(14-36)32-16-33-26/h2-5,11-13,15-17,36H,6-10,14H2,1H3,(H,34,37)
InChIKeyBDUYHSSTKBOBNE-UHFFFAOYSA-N
XLogP6.13
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (CID 24762391) is 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is CN1CCC(Cc2ccc(NC(=O)c3csc4cc(Oc5cc(CO)ncn5)ccc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is BDUYHSSTKBOBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c1-35-8-6-17(7-9-35)10-18-2-3-19(11-24(18)28(29,30)31)34-27(37)23-15-39-25-13-21(4-5-22(23)25)38-26-12-20(14-36)32-16-33-26/h2-5,11-13,15-17,36H,6-10,14H2,1H3,(H,34,37).
What are the key properties of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 556.61 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24762391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).