(4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C28H29F3N2O3S — CID 146193497

About (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

(4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 146193497) has the molecular formula C28H29F3N2O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 146193497
• Molecular Formula: C28H29F3N2O3S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.19
• IUPAC Name: (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: CC[C@H]1CN(c2ccc(C(F)(F)F)cc2)Cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
• InChI: InChI=1S/C28H29F3N2O3S/c1-3-20-17-33(24-10-8-23(9-11-24)28(29,30)31)18-22-15-21(7-14-26(20)22)27(34)32-16-19-5-12-25(13-6-19)37(35,36)4-2/h5-15,20H,3-4,16-18H2,1-2H3,(H,32,34)/t20-/m0/s1
• InChIKey: OCELEDGSQFIGNF-FQEVSTJZSA-N
• XLogP: 5.94
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 146193497) is (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC[C@H]1CN(c2ccc(C(F)(F)F)cc2)Cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21.

What is the InChIKey of (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is OCELEDGSQFIGNF-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29F3N2O3S/c1-3-20-17-33(24-10-8-23(9-11-24)28(29,30)31)18-22-15-21(7-14-26(20)22)27(34)32-16-19-5-12-25(13-6-19)37(35,36)4-2/h5-15,20H,3-4,16-18H2,1-2H3,(H,32,34)/t20-/m0/s1.

What are the key properties of (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

(4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 146193497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).