(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C29H32F3N3O4S — CID 150395436

About (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 150395436) has the molecular formula C29H32F3N3O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 150395436
• Molecular Formula: C29H32F3N3O4S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.21
• IUPAC Name: (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: CC[C@@H]1CN(c2ncc(C(F)(F)F)cc2C)Cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
• InChI: InChI=1S/C29H32F3N3O4S/c1-4-19-15-35(27-18(3)12-23(14-33-27)29(30,31)32)16-22-13-21(8-11-25(19)22)28(37)34-26(17-36)20-6-9-24(10-7-20)40(38,39)5-2/h6-14,19,26,36H,4-5,15-17H2,1-3H3,(H,34,37)/t19-,26+/m1/s1
• InChIKey: HCPWMOUGFUFZLD-BCHFMIIMSA-N
• XLogP: 5.18
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 150395436) is (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC[C@@H]1CN(c2ncc(C(F)(F)F)cc2C)Cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.

What is the InChIKey of (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is HCPWMOUGFUFZLD-BCHFMIIMSA-N. The full InChI is InChI=1S/C29H32F3N3O4S/c1-4-19-15-35(27-18(3)12-23(14-33-27)29(30,31)32)16-22-13-21(8-11-25(19)22)28(37)34-26(17-36)20-6-9-24(10-7-20)40(38,39)5-2/h6-14,19,26,36H,4-5,15-17H2,1-3H3,(H,34,37)/t19-,26+/m1/s1.

What are the key properties of (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 575.65 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 150395436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).