2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

C28H30F3NO5 — CID 58138161

IUPAC2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccc(C(F)(F)F)cc4)ccc3C2)CC1
InChIInChI=1S/C28H30F3NO5/c29-28(30,31)23-7-2-18(3-8-23)14-24(33)15-20-1-6-22-17-32(12-11-21(22)13-20)27(36)37-25-9-4-19(5-10-25)16-26(34)35/h1-3,6-8,13,19,25H,4-5,9-12,14-17H2,(H,34,35)
InChIKeyPHQFJFXSRFUVJT-UHFFFAOYSA-N
MW517.54 g/mol
LogP5.59
Rot. Bonds7

About 2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 58138161) has the molecular formula C28H30F3NO5 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID58138161
Molecular FormulaC28H30F3NO5
Molecular Weight517.54 g/mol
Exact Mass517.21
IUPAC Name2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccc(C(F)(F)F)cc4)ccc3C2)CC1
InChIInChI=1S/C28H30F3NO5/c29-28(30,31)23-7-2-18(3-8-23)14-24(33)15-20-1-6-22-17-32(12-11-21(22)13-20)27(36)37-25-9-4-19(5-10-25)16-26(34)35/h1-3,6-8,13,19,25H,4-5,9-12,14-17H2,(H,34,35)
InChIKeyPHQFJFXSRFUVJT-UHFFFAOYSA-N
XLogP5.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 58138161) is 2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccc(C(F)(F)F)cc4)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is PHQFJFXSRFUVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO5/c29-28(30,31)23-7-2-18(3-8-23)14-24(33)15-20-1-6-22-17-32(12-11-21(22)13-20)27(36)37-25-9-4-19(5-10-25)16-26(34)35/h1-3,6-8,13,19,25H,4-5,9-12,14-17H2,(H,34,35).
What are the key properties of 2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 517.54 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 58138161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).