N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C28H31F3N4O3 — CID 157259629

About N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 157259629) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 157259629
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cccc(-c2ccc(CCC(=O)c3cc(C(F)(F)F)[nH]n3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
• InChI: InChI=1S/C28H31F3N4O3/c1-27(2,3)32-26(37)35-13-12-21-20(18-6-5-7-19(14-18)38-4)10-8-17(22(21)16-35)9-11-24(36)23-15-25(34-33-23)28(29,30)31/h5-8,10,14-15H,9,11-13,16H2,1-4H3,(H,32,37)(H,33,34)
• InChIKey: AXHNJEGKUYZGJE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 157259629) is N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cccc(-c2ccc(CCC(=O)c3cc(C(F)(F)F)[nH]n3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1.

What is the InChIKey of N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is AXHNJEGKUYZGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-27(2,3)32-26(37)35-13-12-21-20(18-6-5-7-19(14-18)38-4)10-8-17(22(21)16-35)9-11-24(36)23-15-25(34-33-23)28(29,30)31/h5-8,10,14-15H,9,11-13,16H2,1-4H3,(H,32,37)(H,33,34).

What are the key properties of N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-(3-methoxyphenyl)-8-[3-oxo-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 157259629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).