3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine

C35H37Cl2F3N2O2 — CID 58488399

IUPAC3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine
SMILESCCCCCc1ccccc1-c1cc(C(F)(F)F)c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1
InChIInChI=1S/C35H37Cl2F3N2O2/c1-3-4-5-8-25-9-6-7-10-28(25)33-20-30(35(38,39)40)29(22-42-33)26(21-41)19-24-11-13-27(14-12-24)43-15-16-44-34-31(36)17-23(2)18-32(34)37/h6-7,9-14,17-18,20,22,26H,3-5,8,15-16,19,21,41H2,1-2H3
InChIKeyYNTGBMLEMKFAIA-UHFFFAOYSA-N
MW645.59 g/mol
LogP9.86
Rot. Bonds14

About 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine

3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine (PubChem CID 58488399) has the molecular formula C35H37Cl2F3N2O2 and a molecular weight of 645.59 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine
PubChem CID58488399
Molecular FormulaC35H37Cl2F3N2O2
Molecular Weight645.59 g/mol
Exact Mass644.22
IUPAC Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine
SMILESCCCCCc1ccccc1-c1cc(C(F)(F)F)c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1
InChIInChI=1S/C35H37Cl2F3N2O2/c1-3-4-5-8-25-9-6-7-10-28(25)33-20-30(35(38,39)40)29(22-42-33)26(21-41)19-24-11-13-27(14-12-24)43-15-16-44-34-31(36)17-23(2)18-32(34)37/h6-7,9-14,17-18,20,22,26H,3-5,8,15-16,19,21,41H2,1-2H3
InChIKeyYNTGBMLEMKFAIA-UHFFFAOYSA-N
XLogP9.86
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.59
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine 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 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine?
The IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine (CID 58488399) is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine.
What is the SMILES notation for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine?
The canonical SMILES for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine is CCCCCc1ccccc1-c1cc(C(F)(F)F)c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1.
What is the InChIKey of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine?
The InChIKey is YNTGBMLEMKFAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2F3N2O2/c1-3-4-5-8-25-9-6-7-10-28(25)33-20-30(35(38,39)40)29(22-42-33)26(21-41)19-24-11-13-27(14-12-24)43-15-16-44-34-31(36)17-23(2)18-32(34)37/h6-7,9-14,17-18,20,22,26H,3-5,8,15-16,19,21,41H2,1-2H3.
What are the key properties of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine?
3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine has a molecular weight of 645.59 g/mol, XLogP of 9.86, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-(2-pentylphenyl)-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine is sourced from PubChem (CID 58488399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).