2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol

C27H29F3N2O3 — CID 46196022

IUPAC2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol
SMILESNC(CO)(CO)CN1CCc2cc(OCc3ccc(-c4ccccc4C(F)(F)F)cc3)ccc2C1
InChIInChI=1S/C27H29F3N2O3/c28-27(29,30)25-4-2-1-3-24(25)20-7-5-19(6-8-20)15-35-23-10-9-22-14-32(12-11-21(22)13-23)16-26(31,17-33)18-34/h1-10,13,33-34H,11-12,14-18,31H2
InChIKeyBFEMPRXBQNJRKF-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.99
Rot. Bonds8

About 2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol

2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol (PubChem CID 46196022) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol
PubChem CID46196022
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol
SMILESNC(CO)(CO)CN1CCc2cc(OCc3ccc(-c4ccccc4C(F)(F)F)cc3)ccc2C1
InChIInChI=1S/C27H29F3N2O3/c28-27(29,30)25-4-2-1-3-24(25)20-7-5-19(6-8-20)15-35-23-10-9-22-14-32(12-11-21(22)13-23)16-26(31,17-33)18-34/h1-10,13,33-34H,11-12,14-18,31H2
InChIKeyBFEMPRXBQNJRKF-UHFFFAOYSA-N
XLogP3.99
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol
CID 143974514
6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline
CID 143447303
1-(methylamino)-3-(6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155535049
[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594535
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
CID 126618757
2-benzyl-5-phenylmethoxy-1,3-dihydroisoindole
CID 171397259
(2R)-2-(methylamino)-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 140545443
[2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594492
[6-[2-(trifluoromethyl)phenyl]naphthalen-2-yl]methanol
CID 172868767
[6-[[4-(2-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
CID 20700046
[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594404

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol (CID 46196022) is 2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol is NC(CO)(CO)CN1CCc2cc(OCc3ccc(-c4ccccc4C(F)(F)F)cc3)ccc2C1.
What is the InChIKey of 2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol?
The InChIKey is BFEMPRXBQNJRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c28-27(29,30)25-4-2-1-3-24(25)20-7-5-19(6-8-20)15-35-23-10-9-22-14-32(12-11-21(22)13-23)16-26(31,17-33)18-34/h1-10,13,33-34H,11-12,14-18,31H2.
What are the key properties of 2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol?
2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol has a molecular weight of 486.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 46196022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).