methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate

C32H26FN3O3 — CID 11191597

IUPACmethyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(N(Cc3ccc(F)cc3)C(=O)c3ccc4ccccc4c3)ccn2)cc1
InChIInChI=1S/C32H26FN3O3/c1-39-32(38)25-10-6-22(7-11-25)20-35-30-19-29(16-17-34-30)36(21-23-8-14-28(33)15-9-23)31(37)27-13-12-24-4-2-3-5-26(24)18-27/h2-19H,20-21H2,1H3,(H,34,35)
InChIKeyGZGSWOZWVQPFKH-UHFFFAOYSA-N
MW519.58 g/mol
LogP6.62
Rot. Bonds8

About methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate

methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate (PubChem CID 11191597) has the molecular formula C32H26FN3O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate
PubChem CID11191597
Molecular FormulaC32H26FN3O3
Molecular Weight519.58 g/mol
Exact Mass519.20
IUPAC Namemethyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(N(Cc3ccc(F)cc3)C(=O)c3ccc4ccccc4c3)ccn2)cc1
InChIInChI=1S/C32H26FN3O3/c1-39-32(38)25-10-6-22(7-11-25)20-35-30-19-29(16-17-34-30)36(21-23-8-14-28(33)15-9-23)31(37)27-13-12-24-4-2-3-5-26(24)18-27/h2-19H,20-21H2,1H3,(H,34,35)
InChIKeyGZGSWOZWVQPFKH-UHFFFAOYSA-N
XLogP6.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate (CID 11191597) is methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2cc(N(Cc3ccc(F)cc3)C(=O)c3ccc4ccccc4c3)ccn2)cc1.
What is the InChIKey of methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate?
The InChIKey is GZGSWOZWVQPFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O3/c1-39-32(38)25-10-6-22(7-11-25)20-35-30-19-29(16-17-34-30)36(21-23-8-14-28(33)15-9-23)31(37)27-13-12-24-4-2-3-5-26(24)18-27/h2-19H,20-21H2,1H3,(H,34,35).
What are the key properties of methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate?
methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate has a molecular weight of 519.58 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate is sourced from PubChem (CID 11191597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).