N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C26H25F3N2O4S — CID 73296559

IUPACN-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc3c(c2)CCS3(=O)=O)cn1C(C)C
InChIInChI=1S/C26H25F3N2O4S/c1-15(2)31-14-21(24(32)23(16(31)3)19-5-4-6-20(12-19)26(27,28)29)25(33)30-13-17-7-8-22-18(11-17)9-10-36(22,34)35/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,30,33)
InChIKeyDYUWCULHUMHNBT-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.68
Rot. Bonds5

About N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 73296559) has the molecular formula C26H25F3N2O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID73296559
Molecular FormulaC26H25F3N2O4S
Molecular Weight518.56 g/mol
Exact Mass518.15
IUPAC NameN-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc3c(c2)CCS3(=O)=O)cn1C(C)C
InChIInChI=1S/C26H25F3N2O4S/c1-15(2)31-14-21(24(32)23(16(31)3)19-5-4-6-20(12-19)26(27,28)29)25(33)30-13-17-7-8-22-18(11-17)9-10-36(22,34)35/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,30,33)
InChIKeyDYUWCULHUMHNBT-UHFFFAOYSA-N
XLogP4.68
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 73296559) is N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc3c(c2)CCS3(=O)=O)cn1C(C)C.
What is the InChIKey of N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is DYUWCULHUMHNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4S/c1-15(2)31-14-21(24(32)23(16(31)3)19-5-4-6-20(12-19)26(27,28)29)25(33)30-13-17-7-8-22-18(11-17)9-10-36(22,34)35/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,30,33).
What are the key properties of N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 518.56 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 73296559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).