N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C28H29F3N2O2 — CID 18661862

IUPACN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-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@@H]2C1
InChIInChI=1S/C28H29F3N2O2/c1-2-15-33-16-14-27(22-4-3-5-25(34)17-22)18-24(12-11-23(27)19-33)32-26(35)13-8-20-6-9-21(10-7-20)28(29,30)31/h2-7,9-10,17,23-24,34H,1,11-12,14-16,18-19H2,(H,32,35)/t23-,24-,27+/m1/s1
InChIKeyWQYXWZYMCWKNBZ-OASJLCFRSA-N
MW482.55 g/mol
LogP4.88
Rot. Bonds4

About N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 18661862) has the molecular formula C28H29F3N2O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID18661862
Molecular FormulaC28H29F3N2O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-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@@H]2C1
InChIInChI=1S/C28H29F3N2O2/c1-2-15-33-16-14-27(22-4-3-5-25(34)17-22)18-24(12-11-23(27)19-33)32-26(35)13-8-20-6-9-21(10-7-20)28(29,30)31/h2-7,9-10,17,23-24,34H,1,11-12,14-16,18-19H2,(H,32,35)/t23-,24-,27+/m1/s1
InChIKeyWQYXWZYMCWKNBZ-OASJLCFRSA-N
XLogP4.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 18661862) is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-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@@H]2C1.
What is the InChIKey of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is WQYXWZYMCWKNBZ-OASJLCFRSA-N. The full InChI is InChI=1S/C28H29F3N2O2/c1-2-15-33-16-14-27(22-4-3-5-25(34)17-22)18-24(12-11-23(27)19-33)32-26(35)13-8-20-6-9-21(10-7-20)28(29,30)31/h2-7,9-10,17,23-24,34H,1,11-12,14-16,18-19H2,(H,32,35)/t23-,24-,27+/m1/s1.
What are the key properties of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 482.55 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 18661862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).