N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C28H29F3N2O3 — CID 18662085

IUPACN-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(O)C1
InChIInChI=1S/C28H29F3N2O3/c1-2-15-33-16-14-26(22-4-3-5-24(34)17-22)18-23(12-13-27(26,36)19-33)32-25(35)11-8-20-6-9-21(10-7-20)28(29,30)31/h2-7,9-10,17,23,34,36H,1,12-16,18-19H2,(H,32,35)/t23-,26-,27-/m0/s1
InChIKeyXWAOZSXVXIVEBQ-YGPDHOBYSA-N
MW498.55 g/mol
LogP3.99
Rot. Bonds4

About N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 18662085) has the molecular formula C28H29F3N2O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID18662085
Molecular FormulaC28H29F3N2O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC NameN-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(O)C1
InChIInChI=1S/C28H29F3N2O3/c1-2-15-33-16-14-26(22-4-3-5-24(34)17-22)18-23(12-13-27(26,36)19-33)32-25(35)11-8-20-6-9-21(10-7-20)28(29,30)31/h2-7,9-10,17,23,34,36H,1,12-16,18-19H2,(H,32,35)/t23-,26-,27-/m0/s1
InChIKeyXWAOZSXVXIVEBQ-YGPDHOBYSA-N
XLogP3.99
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide with MolForge

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Related Compounds

N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18662093
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 18662086
[3-[(4aS,6S,8aR)-8a-methoxy-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 18662156
[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18661993
[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18662320
N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 56987361
N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70336600
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide
CID 67668694
(E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 70340592
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18661904
(E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70337378
N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57131907

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 18662085) is N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(O)C1.
What is the InChIKey of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is XWAOZSXVXIVEBQ-YGPDHOBYSA-N. The full InChI is InChI=1S/C28H29F3N2O3/c1-2-15-33-16-14-26(22-4-3-5-24(34)17-22)18-23(12-13-27(26,36)19-33)32-25(35)11-8-20-6-9-21(10-7-20)28(29,30)31/h2-7,9-10,17,23,34,36H,1,12-16,18-19H2,(H,32,35)/t23-,26-,27-/m0/s1.
What are the key properties of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 498.55 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 18662085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).