2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide

C38H29F3N2O8 — CID 131976643

IUPAC2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
SMILESCc1cccc(NC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)Nc6cccc(C(F)(F)F)c6)c(O)c(O)cc5c4O)c(C)cc23)c1
InChIInChI=1S/C38H29F3N2O8/c1-16-6-4-8-20(10-16)42-36(50)30-22-11-17(2)28(32(46)24(22)14-26(44)34(30)48)29-18(3)12-23-25(33(29)47)15-27(45)35(49)31(23)37(51)43-21-9-5-7-19(13-21)38(39,40)41/h4-15,44-49H,1-3H3,(H,42,50)(H,43,51)
InChIKeyPYHXWDOUAWTJBN-UHFFFAOYSA-N
MW698.65 g/mol
LogP8.34
Rot. Bonds5

About 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide

2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide (PubChem CID 131976643) has the molecular formula C38H29F3N2O8 and a molecular weight of 698.65 g/mol. Its IUPAC name is 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
PubChem CID131976643
Molecular FormulaC38H29F3N2O8
Molecular Weight698.65 g/mol
Exact Mass698.19
IUPAC Name2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
SMILESCc1cccc(NC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)Nc6cccc(C(F)(F)F)c6)c(O)c(O)cc5c4O)c(C)cc23)c1
InChIInChI=1S/C38H29F3N2O8/c1-16-6-4-8-20(10-16)42-36(50)30-22-11-17(2)28(32(46)24(22)14-26(44)34(30)48)29-18(3)12-23-25(33(29)47)15-27(45)35(49)31(23)37(51)43-21-9-5-7-19(13-21)38(39,40)41/h4-15,44-49H,1-3H3,(H,42,50)(H,43,51)
InChIKeyPYHXWDOUAWTJBN-UHFFFAOYSA-N
XLogP8.34
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.65
LogP ≤ 58.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2,6-dihydroxy-N-(3-methylphenyl)benzamide
CID 103748871
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
2-N-(3-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109091236
4-hydroxy-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
CID 54713541
N-(3-methylphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7409922
2,6-difluoro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 26289494
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
2-hydroxy-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 154341283
N-(3-methylphenyl)-5-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109241871
2,2,5,7-tetramethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3H-indene-4-carboxamide
CID 2803227
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
The IUPAC name of 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide (CID 131976643) is 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide is Cc1cccc(NC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)Nc6cccc(C(F)(F)F)c6)c(O)c(O)cc5c4O)c(C)cc23)c1.
What is the InChIKey of 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
The InChIKey is PYHXWDOUAWTJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F3N2O8/c1-16-6-4-8-20(10-16)42-36(50)30-22-11-17(2)28(32(46)24(22)14-26(44)34(30)48)29-18(3)12-23-25(33(29)47)15-27(45)35(49)31(23)37(51)43-21-9-5-7-19(13-21)38(39,40)41/h4-15,44-49H,1-3H3,(H,42,50)(H,43,51).
What are the key properties of 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide has a molecular weight of 698.65 g/mol, XLogP of 8.34, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trihydroxy-7-methyl-N-(3-methylphenyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 131976643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).