N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide

C30H24F3IN2O4 — CID 162548179

IUPACN-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide
SMILESCc1ccc(O)c(NC(=O)c2ccc(C(I)(c3ccc(C(=O)Nc4cc(C)ccc4O)cc3)C(F)(F)F)cc2)c1
InChIInChI=1S/C30H24F3IN2O4/c1-17-3-13-25(37)23(15-17)35-27(39)19-5-9-21(10-6-19)29(34,30(31,32)33)22-11-7-20(8-12-22)28(40)36-24-16-18(2)4-14-26(24)38/h3-16,37-38H,1-2H3,(H,35,39)(H,36,40)
InChIKeyAPNBFYMUSQSPDN-UHFFFAOYSA-N
MW660.43 g/mol
LogP7.46
Rot. Bonds6

About N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide

N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide (PubChem CID 162548179) has the molecular formula C30H24F3IN2O4 and a molecular weight of 660.43 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide
PubChem CID162548179
Molecular FormulaC30H24F3IN2O4
Molecular Weight660.43 g/mol
Exact Mass660.07
IUPAC NameN-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide
SMILESCc1ccc(O)c(NC(=O)c2ccc(C(I)(c3ccc(C(=O)Nc4cc(C)ccc4O)cc3)C(F)(F)F)cc2)c1
InChIInChI=1S/C30H24F3IN2O4/c1-17-3-13-25(37)23(15-17)35-27(39)19-5-9-21(10-6-19)29(34,30(31,32)33)22-11-7-20(8-12-22)28(40)36-24-16-18(2)4-14-26(24)38/h3-16,37-38H,1-2H3,(H,35,39)(H,36,40)
InChIKeyAPNBFYMUSQSPDN-UHFFFAOYSA-N
XLogP7.46
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.43
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide 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

N-(2,5-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 4801581
3-[(2-hydroxy-5-methylphenyl)carbamoyl]benzoic acid
CID 75465271
3-amino-N-(2-hydroxy-5-methylphenyl)-4-methylbenzamide
CID 29262487
5-[[3,5-bis[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]methyl]-1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide
CID 16753383
N'-(2-hydroxy-5-methylphenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108522806
4-(2-amino-2-sulfanylideneethyl)-N-(2-hydroxy-5-methylphenyl)benzamide
CID 82179504
N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 7718843
N-(2-hydroxy-5-methylphenyl)-4-prop-2-enoxybenzamide
CID 4945159
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
N-(5-tert-butyl-2-hydroxyphenyl)-3,4-dimethylbenzamide
CID 51573262
N-(5-tert-butyl-2-hydroxyphenyl)-3-fluoro-4-methylbenzamide
CID 27673068
N-(2-hydroxy-5-methylphenyl)-4-(2-methylprop-2-enoxy)benzamide
CID 17123767

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide (CID 162548179) is N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide is Cc1ccc(O)c(NC(=O)c2ccc(C(I)(c3ccc(C(=O)Nc4cc(C)ccc4O)cc3)C(F)(F)F)cc2)c1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide?
The InChIKey is APNBFYMUSQSPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3IN2O4/c1-17-3-13-25(37)23(15-17)35-27(39)19-5-9-21(10-6-19)29(34,30(31,32)33)22-11-7-20(8-12-22)28(40)36-24-16-18(2)4-14-26(24)38/h3-16,37-38H,1-2H3,(H,35,39)(H,36,40).
What are the key properties of N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide?
N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide has a molecular weight of 660.43 g/mol, XLogP of 7.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide is sourced from PubChem (CID 162548179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).