N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride

C30H30ClF3N2O3 — CID 173117070

About N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride

N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride (PubChem CID 173117070) has the molecular formula C30H30ClF3N2O3 and a molecular weight of 559.03 g/mol. Its IUPAC name is N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
• PubChem CID: 173117070
• Molecular Formula: C30H30ClF3N2O3
• Molecular Weight: 559.03 g/mol
• Exact Mass: 558.19
• IUPAC Name: N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
• SMILES: CC(C)Oc1ccc(C(=CC=CC(=O)Nc2cccc3c2CC(O)CN3)c2ccc(C(F)(F)F)cc2)cc1.Cl
• InChI: InChI=1S/C30H29F3N2O3.ClH/c1-19(2)38-24-15-11-21(12-16-24)25(20-9-13-22(14-10-20)30(31,32)33)5-3-8-29(37)35-28-7-4-6-27-26(28)17-23(36)18-34-27;/h3-16,19,23,34,36H,17-18H2,1-2H3,(H,35,37);1H
• InChIKey: NDADGBCMQZSWGS-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.03
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

The IUPAC name of N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride (CID 173117070) is N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride.

What is the SMILES notation for N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

The canonical SMILES for N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride is CC(C)Oc1ccc(C(=CC=CC(=O)Nc2cccc3c2CC(O)CN3)c2ccc(C(F)(F)F)cc2)cc1.Cl.

What is the InChIKey of N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

The InChIKey is NDADGBCMQZSWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O3.ClH/c1-19(2)38-24-15-11-21(12-16-24)25(20-9-13-22(14-10-20)30(31,32)33)5-3-8-29(37)35-28-7-4-6-27-26(28)17-23(36)18-34-27;/h3-16,19,23,34,36H,17-18H2,1-2H3,(H,35,37);1H.

What are the key properties of N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride has a molecular weight of 559.03 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride is sourced from PubChem (CID 173117070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).