2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol

C35H39F3N2O2 — CID 166890861

IUPAC2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol
SMILESCc1c(CCc2cc(CNCCO)ccc2C(F)(F)F)cccc1-c1cccc(-c2cccc(CNCCO)c2)c1C
InChIInChI=1S/C35H39F3N2O2/c1-24-28(13-14-30-21-27(23-40-17-19-42)12-15-34(30)35(36,37)38)7-4-10-32(24)33-11-5-9-31(25(33)2)29-8-3-6-26(20-29)22-39-16-18-41/h3-12,15,20-21,39-42H,13-14,16-19,22-23H2,1-2H3
InChIKeyYMHNZFVNIYSFDW-UHFFFAOYSA-N
MW576.70 g/mol
LogP6.61
Rot. Bonds13

About 2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol

2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol (PubChem CID 166890861) has the molecular formula C35H39F3N2O2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol
PubChem CID166890861
Molecular FormulaC35H39F3N2O2
Molecular Weight576.70 g/mol
Exact Mass576.30
IUPAC Name2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol
SMILESCc1c(CCc2cc(CNCCO)ccc2C(F)(F)F)cccc1-c1cccc(-c2cccc(CNCCO)c2)c1C
InChIInChI=1S/C35H39F3N2O2/c1-24-28(13-14-30-21-27(23-40-17-19-42)12-15-34(30)35(36,37)38)7-4-10-32(24)33-11-5-9-31(25(33)2)29-8-3-6-26(20-29)22-39-16-18-41/h3-12,15,20-21,39-42H,13-14,16-19,22-23H2,1-2H3
InChIKeyYMHNZFVNIYSFDW-UHFFFAOYSA-N
XLogP6.61
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol (CID 166890861) is 2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol is Cc1c(CCc2cc(CNCCO)ccc2C(F)(F)F)cccc1-c1cccc(-c2cccc(CNCCO)c2)c1C.
What is the InChIKey of 2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol?
The InChIKey is YMHNZFVNIYSFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N2O2/c1-24-28(13-14-30-21-27(23-40-17-19-42)12-15-34(30)35(36,37)38)7-4-10-32(24)33-11-5-9-31(25(33)2)29-8-3-6-26(20-29)22-39-16-18-41/h3-12,15,20-21,39-42H,13-14,16-19,22-23H2,1-2H3.
What are the key properties of 2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol?
2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol has a molecular weight of 576.70 g/mol, XLogP of 6.61, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol is sourced from PubChem (CID 166890861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).