2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide

C27H30F2N4O4 — CID 175772794

IUPAC2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide
SMILESCOC1(c2cc(C(=O)N(C)C)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)N=CC=CC1C(N)=O
InChIInChI=1S/C27H30F2N4O4/c1-32(2)26(35)17-6-8-23(21(15-17)27(36-3)20(25(30)34)5-4-12-31-27)33-13-10-19(11-14-33)37-24-9-7-18(28)16-22(24)29/h4-9,12,15-16,19-20H,10-11,13-14H2,1-3H3,(H2,30,34)
InChIKeyXEUFIXCSVHFDRA-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.26
Rot. Bonds7

About 2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide

2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide (PubChem CID 175772794) has the molecular formula C27H30F2N4O4 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide
PubChem CID175772794
Molecular FormulaC27H30F2N4O4
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Name2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide
SMILESCOC1(c2cc(C(=O)N(C)C)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)N=CC=CC1C(N)=O
InChIInChI=1S/C27H30F2N4O4/c1-32(2)26(35)17-6-8-23(21(15-17)27(36-3)20(25(30)34)5-4-12-31-27)33-13-10-19(11-14-33)37-24-9-7-18(28)16-22(24)29/h4-9,12,15-16,19-20H,10-11,13-14H2,1-3H3,(H2,30,34)
InChIKeyXEUFIXCSVHFDRA-UHFFFAOYSA-N
XLogP3.26
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide?
The IUPAC name of 2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide (CID 175772794) is 2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide?
The canonical SMILES for 2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide is COC1(c2cc(C(=O)N(C)C)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)N=CC=CC1C(N)=O.
What is the InChIKey of 2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide?
The InChIKey is XEUFIXCSVHFDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O4/c1-32(2)26(35)17-6-8-23(21(15-17)27(36-3)20(25(30)34)5-4-12-31-27)33-13-10-19(11-14-33)37-24-9-7-18(28)16-22(24)29/h4-9,12,15-16,19-20H,10-11,13-14H2,1-3H3,(H2,30,34).
What are the key properties of 2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide?
2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(dimethylcarbamoyl)phenyl]-2-methoxy-3H-pyridine-3-carboxamide is sourced from PubChem (CID 175772794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).