2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid

C23H25F3N2O5S — CID 20793819

IUPAC2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C23H25F3N2O5S/c1-2-3-11-18(22(30)31)27-21(29)19-13-15-8-4-5-9-16(15)14-28(19)34(32,33)20-12-7-6-10-17(20)23(24,25)26/h4-10,12,18-19H,2-3,11,13-14H2,1H3,(H,27,29)(H,30,31)/t18?,19-/m0/s1
InChIKeyKAVRMPFZYOLLFS-GGYWPGCISA-N
MW498.52 g/mol
LogP3.58
Rot. Bonds8

About 2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid

2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (PubChem CID 20793819) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
PubChem CID20793819
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C23H25F3N2O5S/c1-2-3-11-18(22(30)31)27-21(29)19-13-15-8-4-5-9-16(15)14-28(19)34(32,33)20-12-7-6-10-17(20)23(24,25)26/h4-10,12,18-19H,2-3,11,13-14H2,1H3,(H,27,29)(H,30,31)/t18?,19-/m0/s1
InChIKeyKAVRMPFZYOLLFS-GGYWPGCISA-N
XLogP3.58
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (CID 20793819) is 2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is CCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The InChIKey is KAVRMPFZYOLLFS-GGYWPGCISA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c1-2-3-11-18(22(30)31)27-21(29)19-13-15-8-4-5-9-16(15)14-28(19)34(32,33)20-12-7-6-10-17(20)23(24,25)26/h4-10,12,18-19H,2-3,11,13-14H2,1H3,(H,27,29)(H,30,31)/t18?,19-/m0/s1.
What are the key properties of 2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid has a molecular weight of 498.52 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 20793819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).