N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride

C31H46ClFN6O — CID 87907939

IUPACN-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride
SMILESCCCCCCCCCCCCn1nnc(C(F)(C(=O)Nc2c(C)c(C)c(N)c(C)c2C)c2ccccc2)n1.Cl
InChIInChI=1S/C31H45FN6O.ClH/c1-6-7-8-9-10-11-12-13-14-18-21-38-36-29(35-37-38)31(32,26-19-16-15-17-20-26)30(39)34-28-24(4)22(2)27(33)23(3)25(28)5;/h15-17,19-20H,6-14,18,21,33H2,1-5H3,(H,34,39);1H
InChIKeyIPTJXPZIOBMILU-UHFFFAOYSA-N
MW573.20 g/mol
LogP7.68
Rot. Bonds15

About N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride

N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride (PubChem CID 87907939) has the molecular formula C31H46ClFN6O and a molecular weight of 573.20 g/mol. Its IUPAC name is N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride
PubChem CID87907939
Molecular FormulaC31H46ClFN6O
Molecular Weight573.20 g/mol
Exact Mass572.34
IUPAC NameN-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride
SMILESCCCCCCCCCCCCn1nnc(C(F)(C(=O)Nc2c(C)c(C)c(N)c(C)c2C)c2ccccc2)n1.Cl
InChIInChI=1S/C31H45FN6O.ClH/c1-6-7-8-9-10-11-12-13-14-18-21-38-36-29(35-37-38)31(32,26-19-16-15-17-20-26)30(39)34-28-24(4)22(2)27(33)23(3)25(28)5;/h15-17,19-20H,6-14,18,21,33H2,1-5H3,(H,34,39);1H
InChIKeyIPTJXPZIOBMILU-UHFFFAOYSA-N
XLogP7.68
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.20
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride 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-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride?
The IUPAC name of N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride (CID 87907939) is N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride.
What is the SMILES notation for N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride?
The canonical SMILES for N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride is CCCCCCCCCCCCn1nnc(C(F)(C(=O)Nc2c(C)c(C)c(N)c(C)c2C)c2ccccc2)n1.Cl.
What is the InChIKey of N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride?
The InChIKey is IPTJXPZIOBMILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN6O.ClH/c1-6-7-8-9-10-11-12-13-14-18-21-38-36-29(35-37-38)31(32,26-19-16-15-17-20-26)30(39)34-28-24(4)22(2)27(33)23(3)25(28)5;/h15-17,19-20H,6-14,18,21,33H2,1-5H3,(H,34,39);1H.
What are the key properties of N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride?
N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride has a molecular weight of 573.20 g/mol, XLogP of 7.68, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,3,5,6-tetramethylphenyl)-2-(2-dodecyltetrazol-5-yl)-2-fluoro-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 87907939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).