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

C27H29F3N4O3S — CID 150940872

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

(4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 150940872) has the molecular formula C27H29F3N4O3S and a molecular weight of 546.62 g/mol. Its IUPAC name is (4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 150940872
• Molecular Formula: C27H29F3N4O3S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.19
• IUPAC Name: (4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2nccc(C(F)(F)F)n2)C[C@@H]3C(C)C)cc1
• InChI: InChI=1S/C27H29F3N4O3S/c1-4-38(36,37)21-8-5-18(6-9-21)14-32-25(35)19-7-10-22-20(13-19)15-34(16-23(22)17(2)3)26-31-12-11-24(33-26)27(28,29)30/h5-13,17,23H,4,14-16H2,1-3H3,(H,32,35)/t23-/m1/s1
• InChIKey: LIADWOCNCHODEY-HSZRJFAPSA-N
• XLogP: 4.98
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 150940872) is (4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

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

The canonical SMILES for (4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2nccc(C(F)(F)F)n2)C[C@@H]3C(C)C)cc1.

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

The InChIKey is LIADWOCNCHODEY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c1-4-38(36,37)21-8-5-18(6-9-21)14-32-25(35)19-7-10-22-20(13-19)15-34(16-23(22)17(2)3)26-31-12-11-24(33-26)27(28,29)30/h5-13,17,23H,4,14-16H2,1-3H3,(H,32,35)/t23-/m1/s1.

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

(4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 150940872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).