2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C28H29F3N4O5S — CID 135332864

IUPAC2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ncc(C(=O)O)c(C(F)(F)F)n2)C[C@H]3C(C)C)cc1
InChIInChI=1S/C28H29F3N4O5S/c1-4-41(39,40)20-8-5-17(6-9-20)12-32-25(36)18-7-10-21-19(11-18)14-35(15-23(21)16(2)3)27-33-13-22(26(37)38)24(34-27)28(29,30)31/h5-11,13,16,23H,4,12,14-15H2,1-3H3,(H,32,36)(H,37,38)/t23-/m0/s1
InChIKeyPXCZFZLHRNNOGA-QHCPKHFHSA-N
MW590.62 g/mol
LogP4.68
Rot. Bonds8

About 2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 135332864) has the molecular formula C28H29F3N4O5S and a molecular weight of 590.62 g/mol. Its IUPAC name is 2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID135332864
Molecular FormulaC28H29F3N4O5S
Molecular Weight590.62 g/mol
Exact Mass590.18
IUPAC Name2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ncc(C(=O)O)c(C(F)(F)F)n2)C[C@H]3C(C)C)cc1
InChIInChI=1S/C28H29F3N4O5S/c1-4-41(39,40)20-8-5-17(6-9-20)12-32-25(36)18-7-10-21-19(11-18)14-35(15-23(21)16(2)3)27-33-13-22(26(37)38)24(34-27)28(29,30)31/h5-11,13,16,23H,4,12,14-15H2,1-3H3,(H,32,36)(H,37,38)/t23-/m0/s1
InChIKeyPXCZFZLHRNNOGA-QHCPKHFHSA-N
XLogP4.68
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 135332864) is 2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ncc(C(=O)O)c(C(F)(F)F)n2)C[C@H]3C(C)C)cc1.
What is the InChIKey of 2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is PXCZFZLHRNNOGA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29F3N4O5S/c1-4-41(39,40)20-8-5-17(6-9-20)12-32-25(36)18-7-10-21-19(11-18)14-35(15-23(21)16(2)3)27-33-13-22(26(37)38)24(34-27)28(29,30)31/h5-11,13,16,23H,4,12,14-15H2,1-3H3,(H,32,36)(H,37,38)/t23-/m0/s1.
What are the key properties of 2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 590.62 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 135332864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).