(2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine

C23H25F3N2 — CID 159822400

IUPAC(2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine
SMILESC[C@H](CCCCc1ccccc1)NCc1ccc2cnccc2c1C(F)(F)F
InChIInChI=1S/C23H25F3N2/c1-17(7-5-6-10-18-8-3-2-4-9-18)28-16-20-12-11-19-15-27-14-13-21(19)22(20)23(24,25)26/h2-4,8-9,11-15,17,28H,5-7,10,16H2,1H3/t17-/m1/s1
InChIKeyNMKGXURIGGWFJC-QGZVFWFLSA-N
MW386.46 g/mol
LogP6.14
Rot. Bonds8

About (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine

(2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine (PubChem CID 159822400) has the molecular formula C23H25F3N2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine.

Molecular Properties

Compound Name(2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine
PubChem CID159822400
Molecular FormulaC23H25F3N2
Molecular Weight386.46 g/mol
Exact Mass386.20
IUPAC Name(2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine
SMILESC[C@H](CCCCc1ccccc1)NCc1ccc2cnccc2c1C(F)(F)F
InChIInChI=1S/C23H25F3N2/c1-17(7-5-6-10-18-8-3-2-4-9-18)28-16-20-12-11-19-15-27-14-13-21(19)22(20)23(24,25)26/h2-4,8-9,11-15,17,28H,5-7,10,16H2,1H3/t17-/m1/s1
InChIKeyNMKGXURIGGWFJC-QGZVFWFLSA-N
XLogP6.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine with MolForge

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Related Compounds

(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
CID 159200928
(2R)-N-[(4-methylisoquinolin-6-yl)methyl]-6-phenylhexan-2-amine;hydrochloride
CID 158759020
(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
CID 159382135
(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
CID 158414323
(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
CID 158232462
6-phenyl-N-propylhexan-2-amine
CID 61485022
3-(isoquinolin-5-ylmethylamino)butan-1-ol
CID 83177363
(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine
CID 159499848
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
(1R)-N-(isoquinolin-5-ylmethyl)-1-phenylethanamine
CID 81351365
N-(isoquinolin-5-ylmethyl)-1-phenylethanamine
CID 62823520
6,6,6-trifluoro-N-(pyridin-3-ylmethyl)hexan-2-amine
CID 116534120

Frequently Asked Questions

What is the IUPAC name of (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine?
The IUPAC name of (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine (CID 159822400) is (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine.
What is the SMILES notation for (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine?
The canonical SMILES for (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine is C[C@H](CCCCc1ccccc1)NCc1ccc2cnccc2c1C(F)(F)F.
What is the InChIKey of (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine?
The InChIKey is NMKGXURIGGWFJC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25F3N2/c1-17(7-5-6-10-18-8-3-2-4-9-18)28-16-20-12-11-19-15-27-14-13-21(19)22(20)23(24,25)26/h2-4,8-9,11-15,17,28H,5-7,10,16H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine?
(2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine has a molecular weight of 386.46 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine is sourced from PubChem (CID 159822400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).