3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide

C40H34F2N4O4 — CID 123714417

IUPAC3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide
SMILESCC(F)(F)c1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3C)c2)c1
InChIInChI=1S/C20H16F2N2O2.C20H18N2O2/c1-20(21,22)15-6-2-5-14(11-15)19(25)24-16-7-3-8-17(12-16)26-18-9-4-10-23-13-18;1-14-6-3-7-16(12-14)20(23)22-17-8-4-9-18(13-17)24-19-10-5-11-21-15(19)2/h2-13H,1H3,(H,24,25);3-13H,1-2H3,(H,22,23)
InChIKeyNTXINCYGWBETCE-UHFFFAOYSA-N
MW672.73 g/mol
LogP9.98
Rot. Bonds9

About 3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide

3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide (PubChem CID 123714417) has the molecular formula C40H34F2N4O4 and a molecular weight of 672.73 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide
PubChem CID123714417
Molecular FormulaC40H34F2N4O4
Molecular Weight672.73 g/mol
Exact Mass672.25
IUPAC Name3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide
SMILESCC(F)(F)c1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3C)c2)c1
InChIInChI=1S/C20H16F2N2O2.C20H18N2O2/c1-20(21,22)15-6-2-5-14(11-15)19(25)24-16-7-3-8-17(12-16)26-18-9-4-10-23-13-18;1-14-6-3-7-16(12-14)20(23)22-17-8-4-9-18(13-17)24-19-10-5-11-21-15(19)2/h2-13H,1H3,(H,24,25);3-13H,1-2H3,(H,22,23)
InChIKeyNTXINCYGWBETCE-UHFFFAOYSA-N
XLogP9.98
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90408826
N-[5-[6-(4-deuteriooxan-4-yl)oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 118870913
N-[3-[(5-carbamoyl-3-pyridinyl)oxymethyl]phenyl]-6-phenylpyridine-3-carboxamide
CID 124156568
N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127043947
Chmfl-kit-110
CID 127043948
N-[3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127044249
N-{4-Methyl-3-[4-(pyridin-2-ylmethoxy)-benzoylamino]-phenyl}-3-morpholin-4-yl-5-trifluoromethyl-benzamide
CID 44395141
4-fluoro-N-(3-phenylmethoxy-4-pyridin-3-ylphenyl)benzamide
CID 118735164
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134152617
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-phenylmethoxy-2-pyridinyl)ethynyl]benzamide
CID 137651196
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-2-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137651969
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-3-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137658615

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide?
The IUPAC name of 3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide (CID 123714417) is 3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide is CC(F)(F)c1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3C)c2)c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide?
The InChIKey is NTXINCYGWBETCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O2.C20H18N2O2/c1-20(21,22)15-6-2-5-14(11-15)19(25)24-16-7-3-8-17(12-16)26-18-9-4-10-23-13-18;1-14-6-3-7-16(12-14)20(23)22-17-8-4-9-18(13-17)24-19-10-5-11-21-15(19)2/h2-13H,1H3,(H,24,25);3-13H,1-2H3,(H,22,23).
What are the key properties of 3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide?
3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide has a molecular weight of 672.73 g/mol, XLogP of 9.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide;3-methyl-N-[3-[(2-methyl-3-pyridinyl)oxy]phenyl]benzamide is sourced from PubChem (CID 123714417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).