N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide

C42H36F2N4O8 — CID 137152204

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cnccc3C(O)c3ccc(CO)c(-c4ccc(O)c(C(=O)NCc5ccc(OC)c(F)c5)c4)n3)ccc2O)cc1F
InChIInChI=1S/C42H36F2N4O8/c1-55-37-11-3-23(15-32(37)43)19-46-41(53)29-17-25(6-9-35(29)50)31-21-45-14-13-28(31)40(52)34-8-5-27(22-49)39(48-34)26-7-10-36(51)30(18-26)42(54)47-20-24-4-12-38(56-2)33(44)16-24/h3-18,21,40,49-52H,19-20,22H2,1-2H3,(H,46,53)(H,47,54)
InChIKeyUEDVQKZTBRBQMH-UHFFFAOYSA-N
MW762.77 g/mol
LogP5.95
Rot. Bonds13

About N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide (PubChem CID 137152204) has the molecular formula C42H36F2N4O8 and a molecular weight of 762.77 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide
PubChem CID137152204
Molecular FormulaC42H36F2N4O8
Molecular Weight762.77 g/mol
Exact Mass762.25
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cnccc3C(O)c3ccc(CO)c(-c4ccc(O)c(C(=O)NCc5ccc(OC)c(F)c5)c4)n3)ccc2O)cc1F
InChIInChI=1S/C42H36F2N4O8/c1-55-37-11-3-23(15-32(37)43)19-46-41(53)29-17-25(6-9-35(29)50)31-21-45-14-13-28(31)40(52)34-8-5-27(22-49)39(48-34)26-7-10-36(51)30(18-26)42(54)47-20-24-4-12-38(56-2)33(44)16-24/h3-18,21,40,49-52H,19-20,22H2,1-2H3,(H,46,53)(H,47,54)
InChIKeyUEDVQKZTBRBQMH-UHFFFAOYSA-N
XLogP5.95
TPSA183.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.77
LogP ≤ 55.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
CID 90643907
Hydroxyethylamine-based inhibitor 17d
CID 6539271
4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide
CID 76329079
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-pyridin-3-yl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 76336368
US11420976, Example 18
CID 165436686
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 139400410
4-fluoro-N-[1-hydroxy-1-(6-phenylpyridin-3-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide
CID 22261634
3-(5-methylpyridin-2-yl)-N-[(6-methylpyridin-3-yl)methyl]-5-[2-(trifluoromethoxy)phenyl]benzamide
CID 45139128
5-(3-fluorophenyl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridin-3-yl)pyridine-4-carboxamide
CID 46191663
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 56846821
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 56847439
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 57514240

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide (CID 137152204) is N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide is COc1ccc(CNC(=O)c2cc(-c3cnccc3C(O)c3ccc(CO)c(-c4ccc(O)c(C(=O)NCc5ccc(OC)c(F)c5)c4)n3)ccc2O)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide?
The InChIKey is UEDVQKZTBRBQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F2N4O8/c1-55-37-11-3-23(15-32(37)43)19-46-41(53)29-17-25(6-9-35(29)50)31-21-45-14-13-28(31)40(52)34-8-5-27(22-49)39(48-34)26-7-10-36(51)30(18-26)42(54)47-20-24-4-12-38(56-2)33(44)16-24/h3-18,21,40,49-52H,19-20,22H2,1-2H3,(H,46,53)(H,47,54).
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide has a molecular weight of 762.77 g/mol, XLogP of 5.95, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-[[6-[3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-4-hydroxyphenyl]-5-(hydroxymethyl)-2-pyridinyl]-hydroxymethyl]-3-pyridinyl]-2-hydroxybenzamide is sourced from PubChem (CID 137152204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).