2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid

C30H29F9N4O5S — CID 158882329

About 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid (PubChem CID 158882329) has the molecular formula C30H29F9N4O5S and a molecular weight of 728.63 g/mol. Its IUPAC name is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid
• PubChem CID: 158882329
• Molecular Formula: C30H29F9N4O5S
• Molecular Weight: 728.63 g/mol
• Exact Mass: 728.17
• IUPAC Name: 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid
• SMILES: CCC1(N)C(c2ncc(S(=O)(=O)CCCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)Cc2cc(C(F)(F)F)ccc2N1C(=O)O
• InChI: InChI=1S/C30H29F9N4O5S/c1-2-27(40)21(13-17-12-18(28(31,32)33)5-6-23(17)43(27)26(45)46)25-41-15-24(49(47,48)8-4-3-7-44)22(42-25)11-16-9-19(29(34,35)36)14-20(10-16)30(37,38)39/h5-6,9-10,12,14-15,21,44H,2-4,7-8,11,13,40H2,1H3,(H,45,46)
• InChIKey: JDEISRPAGVNOOE-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 146.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.63
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

The IUPAC name of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid (CID 158882329) is 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid.

What is the SMILES notation for 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

The canonical SMILES for 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid is CCC1(N)C(c2ncc(S(=O)(=O)CCCCO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)Cc2cc(C(F)(F)F)ccc2N1C(=O)O.

What is the InChIKey of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

The InChIKey is JDEISRPAGVNOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F9N4O5S/c1-2-27(40)21(13-17-12-18(28(31,32)33)5-6-23(17)43(27)26(45)46)25-41-15-24(49(47,48)8-4-3-7-44)22(42-25)11-16-9-19(29(34,35)36)14-20(10-16)30(37,38)39/h5-6,9-10,12,14-15,21,44H,2-4,7-8,11,13,40H2,1H3,(H,45,46).

What are the key properties of 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid has a molecular weight of 728.63 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxybutylsulfonyl)pyrimidin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid is sourced from PubChem (CID 158882329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).