methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate

C25H25FN2O4 — CID 78888136

IUPACmethyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)N(C)C(c2ccccc2)c2ccc(F)cc2)ccc1OC
InChIInChI=1S/C25H25FN2O4/c1-28(23(18-7-5-4-6-8-18)19-10-12-20(26)13-11-19)25(30)27-16-17-9-14-22(31-2)21(15-17)24(29)32-3/h4-15,23H,16H2,1-3H3,(H,27,30)
InChIKeyJVKRTWRRMBESJH-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.55
Rot. Bonds7

About methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 78888136) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate
PubChem CID78888136
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Namemethyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)N(C)C(c2ccccc2)c2ccc(F)cc2)ccc1OC
InChIInChI=1S/C25H25FN2O4/c1-28(23(18-7-5-4-6-8-18)19-10-12-20(26)13-11-19)25(30)27-16-17-9-14-22(31-2)21(15-17)24(29)32-3/h4-15,23H,16H2,1-3H3,(H,27,30)
InChIKeyJVKRTWRRMBESJH-UHFFFAOYSA-N
XLogP4.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate (CID 78888136) is methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)N(C)C(c2ccccc2)c2ccc(F)cc2)ccc1OC.
What is the InChIKey of methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is JVKRTWRRMBESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-28(23(18-7-5-4-6-8-18)19-10-12-20(26)13-11-19)25(30)27-16-17-9-14-22(31-2)21(15-17)24(29)32-3/h4-15,23H,16H2,1-3H3,(H,27,30).
What are the key properties of methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 436.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[[(4-fluorophenyl)-phenylmethyl]-methylcarbamoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 78888136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).