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

C23H25F3N2O5S — CID 20793993

IUPAC2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H25F3N2O5S/c1-2-3-8-19(22(30)31)27-21(29)20-13-15-6-4-5-7-16(15)14-28(20)34(32,33)18-11-9-17(10-12-18)23(24,25)26/h4-7,9-12,19-20H,2-3,8,13-14H2,1H3,(H,27,29)(H,30,31)/t19?,20-/m0/s1
InChIKeyMWGWUVLZGWOTAL-ANYOKISRSA-N
MW498.52 g/mol
LogP3.58
Rot. Bonds8

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

2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (PubChem CID 20793993) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
PubChem CID20793993
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H25F3N2O5S/c1-2-3-8-19(22(30)31)27-21(29)20-13-15-6-4-5-7-16(15)14-28(20)34(32,33)18-11-9-17(10-12-18)23(24,25)26/h4-7,9-12,19-20H,2-3,8,13-14H2,1H3,(H,27,29)(H,30,31)/t19?,20-/m0/s1
InChIKeyMWGWUVLZGWOTAL-ANYOKISRSA-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-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (CID 20793993) is 2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is CCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The InChIKey is MWGWUVLZGWOTAL-ANYOKISRSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c1-2-3-8-19(22(30)31)27-21(29)20-13-15-6-4-5-7-16(15)14-28(20)34(32,33)18-11-9-17(10-12-18)23(24,25)26/h4-7,9-12,19-20H,2-3,8,13-14H2,1H3,(H,27,29)(H,30,31)/t19?,20-/m0/s1.
What are the key properties of 2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
2-[[(3S)-2-[4-(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-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 20793993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).