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

C30H33F3N2O2 — CID 57228064

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

N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 57228064) has the molecular formula C30H33F3N2O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
• PubChem CID: 57228064
• Molecular Formula: C30H33F3N2O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
• SMILES: COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@@H](NC(=O)C#Cc2ccc(C(F)(F)F)cc2)C3)c1
• InChI: InChI=1S/C30H33F3N2O2/c1-37-27-4-2-3-24(17-27)29-15-16-35(19-22-5-6-22)20-25(29)12-13-26(18-29)34-28(36)14-9-21-7-10-23(11-8-21)30(31,32)33/h2-4,7-8,10-11,17,22,25-26H,5-6,12-13,15-16,18-20H2,1H3,(H,34,36)/t25-,26-,29+/m1/s1
• InChIKey: REVNPWTXLYANCP-GEBXHLAXSA-N
• XLogP: 5.40
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-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)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 57228064) is N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-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)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-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)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@@H](NC(=O)C#Cc2ccc(C(F)(F)F)cc2)C3)c1.

What is the InChIKey of N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

The InChIKey is REVNPWTXLYANCP-GEBXHLAXSA-N. The full InChI is InChI=1S/C30H33F3N2O2/c1-37-27-4-2-3-24(17-27)29-15-16-35(19-22-5-6-22)20-25(29)12-13-26(18-29)34-28(36)14-9-21-7-10-23(11-8-21)30(31,32)33/h2-4,7-8,10-11,17,22,25-26H,5-6,12-13,15-16,18-20H2,1H3,(H,34,36)/t25-,26-,29+/m1/s1.

What are the key properties of N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?

N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 510.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 57228064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).