N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

C23H23F3N4O3 — CID 71451078

IUPACN-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCOc1ncc(-c2cccc(C)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIInChI=1S/C23H23F3N4O3/c1-15-4-3-5-19(17-13-29-22(32-2)30-14-17)18(15)8-10-27-21(31)16-6-7-20(28-12-16)33-11-9-23(24,25)26/h3-7,12-14H,8-11H2,1-2H3,(H,27,31)
InChIKeyKMGNGWXHHXJMEM-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.16
Rot. Bonds9

About N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 71451078) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID71451078
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC NameN-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCOc1ncc(-c2cccc(C)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIInChI=1S/C23H23F3N4O3/c1-15-4-3-5-19(17-13-29-22(32-2)30-14-17)18(15)8-10-27-21(31)16-6-7-20(28-12-16)33-11-9-23(24,25)26/h3-7,12-14H,8-11H2,1-2H3,(H,27,31)
InChIKeyKMGNGWXHHXJMEM-UHFFFAOYSA-N
XLogP4.16
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 71451078) is N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is COc1ncc(-c2cccc(C)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1.
What is the InChIKey of N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is KMGNGWXHHXJMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-15-4-3-5-19(17-13-29-22(32-2)30-14-17)18(15)8-10-27-21(31)16-6-7-20(28-12-16)33-11-9-23(24,25)26/h3-7,12-14H,8-11H2,1-2H3,(H,27,31).
What are the key properties of N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methoxypyrimidin-5-yl)-6-methylphenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 71451078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).