1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C50H47F3N2O3 — CID 134417557

IUPAC1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(C(F)(F)F)cc1)CN(Cc1ccccc1)Cc1cccc(-c2ccc3ccc(C(O)CN(Cc4ccccc4)Cc4ccccc4)cc3c2)c1
InChIInChI=1S/C50H47F3N2O3/c51-50(52,53)46-23-25-48(26-24-46)58-36-47(56)34-54(30-37-11-4-1-5-12-37)33-40-17-10-18-42(27-40)43-21-19-41-20-22-44(29-45(41)28-43)49(57)35-55(31-38-13-6-2-7-14-38)32-39-15-8-3-9-16-39/h1-29,47,49,56-57H,30-36H2
InChIKeyNPVZEAVKUJGTQS-UHFFFAOYSA-N
MW780.93 g/mol
LogP10.70
Rot. Bonds17

About 1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 134417557) has the molecular formula C50H47F3N2O3 and a molecular weight of 780.93 g/mol. Its IUPAC name is 1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID134417557
Molecular FormulaC50H47F3N2O3
Molecular Weight780.93 g/mol
Exact Mass780.35
IUPAC Name1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(C(F)(F)F)cc1)CN(Cc1ccccc1)Cc1cccc(-c2ccc3ccc(C(O)CN(Cc4ccccc4)Cc4ccccc4)cc3c2)c1
InChIInChI=1S/C50H47F3N2O3/c51-50(52,53)46-23-25-48(26-24-46)58-36-47(56)34-54(30-37-11-4-1-5-12-37)33-40-17-10-18-42(27-40)43-21-19-41-20-22-44(29-45(41)28-43)49(57)35-55(31-38-13-6-2-7-14-38)32-39-15-8-3-9-16-39/h1-29,47,49,56-57H,30-36H2
InChIKeyNPVZEAVKUJGTQS-UHFFFAOYSA-N
XLogP10.70
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 134417557) is 1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is OC(COc1ccc(C(F)(F)F)cc1)CN(Cc1ccccc1)Cc1cccc(-c2ccc3ccc(C(O)CN(Cc4ccccc4)Cc4ccccc4)cc3c2)c1.
What is the InChIKey of 1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is NPVZEAVKUJGTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47F3N2O3/c51-50(52,53)46-23-25-48(26-24-46)58-36-47(56)34-54(30-37-11-4-1-5-12-37)33-40-17-10-18-42(27-40)43-21-19-41-20-22-44(29-45(41)28-43)49(57)35-55(31-38-13-6-2-7-14-38)32-39-15-8-3-9-16-39/h1-29,47,49,56-57H,30-36H2.
What are the key properties of 1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 780.93 g/mol, XLogP of 10.70, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 134417557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).