3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide

C32H31FN4O4 — CID 24937698

IUPAC3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)cnc3C)cc2)c1
InChIInChI=1S/C32H31FN4O4/c1-21-30(23-6-8-24(9-7-23)31(38)35-19-22-4-3-5-29(14-22)40-2)18-27(20-34-21)36-32(39)25-15-26(33)17-28(16-25)37-10-12-41-13-11-37/h3-9,14-18,20H,10-13,19H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyKNYKGKSTCZQXGN-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.22
Rot. Bonds8

About 3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide

3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide (PubChem CID 24937698) has the molecular formula C32H31FN4O4 and a molecular weight of 554.62 g/mol. Its IUPAC name is 3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide
PubChem CID24937698
Molecular FormulaC32H31FN4O4
Molecular Weight554.62 g/mol
Exact Mass554.23
IUPAC Name3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)cnc3C)cc2)c1
InChIInChI=1S/C32H31FN4O4/c1-21-30(23-6-8-24(9-7-23)31(38)35-19-22-4-3-5-29(14-22)40-2)18-27(20-34-21)36-32(39)25-15-26(33)17-28(16-25)37-10-12-41-13-11-37/h3-9,14-18,20H,10-13,19H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyKNYKGKSTCZQXGN-UHFFFAOYSA-N
XLogP5.22
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide?
The IUPAC name of 3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide (CID 24937698) is 3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide is COc1cccc(CNC(=O)c2ccc(-c3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)cnc3C)cc2)c1.
What is the InChIKey of 3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide?
The InChIKey is KNYKGKSTCZQXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4/c1-21-30(23-6-8-24(9-7-23)31(38)35-19-22-4-3-5-29(14-22)40-2)18-27(20-34-21)36-32(39)25-15-26(33)17-28(16-25)37-10-12-41-13-11-37/h3-9,14-18,20H,10-13,19H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of 3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide?
3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide has a molecular weight of 554.62 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 24937698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).