N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide

C43H39F2N3O5 — CID 10484993

IUPACN-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
SMILESCOCCOCOc1ccc2cc(C(=O)N(C)Cc3cccc(-c4ccc(Nc5ccccc5C(=O)NCc5cc(F)ccc5F)cc4)c3)ccc2c1
InChIInChI=1S/C43H39F2N3O5/c1-48(43(50)34-11-10-33-25-38(18-14-32(33)23-34)53-28-52-21-20-51-2)27-29-6-5-7-31(22-29)30-12-16-37(17-13-30)47-41-9-4-3-8-39(41)42(49)46-26-35-24-36(44)15-19-40(35)45/h3-19,22-25,47H,20-21,26-28H2,1-2H3,(H,46,49)
InChIKeyWVTFDMMDPLINCE-UHFFFAOYSA-N
MW715.80 g/mol
LogP8.73
Rot. Bonds15

About N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide

N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide (PubChem CID 10484993) has the molecular formula C43H39F2N3O5 and a molecular weight of 715.80 g/mol. Its IUPAC name is N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
PubChem CID10484993
Molecular FormulaC43H39F2N3O5
Molecular Weight715.80 g/mol
Exact Mass715.29
IUPAC NameN-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
SMILESCOCCOCOc1ccc2cc(C(=O)N(C)Cc3cccc(-c4ccc(Nc5ccccc5C(=O)NCc5cc(F)ccc5F)cc4)c3)ccc2c1
InChIInChI=1S/C43H39F2N3O5/c1-48(43(50)34-11-10-33-25-38(18-14-32(33)23-34)53-28-52-21-20-51-2)27-29-6-5-7-31(22-29)30-12-16-37(17-13-30)47-41-9-4-3-8-39(41)42(49)46-26-35-24-36(44)15-19-40(35)45/h3-19,22-25,47H,20-21,26-28H2,1-2H3,(H,46,49)
InChIKeyWVTFDMMDPLINCE-UHFFFAOYSA-N
XLogP8.73
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide?
The IUPAC name of N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide (CID 10484993) is N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide?
The canonical SMILES for N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide is COCCOCOc1ccc2cc(C(=O)N(C)Cc3cccc(-c4ccc(Nc5ccccc5C(=O)NCc5cc(F)ccc5F)cc4)c3)ccc2c1.
What is the InChIKey of N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide?
The InChIKey is WVTFDMMDPLINCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F2N3O5/c1-48(43(50)34-11-10-33-25-38(18-14-32(33)23-34)53-28-52-21-20-51-2)27-29-6-5-7-31(22-29)30-12-16-37(17-13-30)47-41-9-4-3-8-39(41)42(49)46-26-35-24-36(44)15-19-40(35)45/h3-19,22-25,47H,20-21,26-28H2,1-2H3,(H,46,49).
What are the key properties of N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide?
N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide has a molecular weight of 715.80 g/mol, XLogP of 8.73, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[2-[(2,5-difluorophenyl)methylcarbamoyl]anilino]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 10484993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).