2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

C27H28F3NO5 — CID 58138144

IUPAC2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cc(F)c(F)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C27H28F3NO5/c28-23-12-18(13-24(29)26(23)30)11-21(32)10-17-1-4-20-15-31(8-7-19(20)9-17)27(35)36-22-5-2-16(3-6-22)14-25(33)34/h1,4,9,12-13,16,22H,2-3,5-8,10-11,14-15H2,(H,33,34)
InChIKeyQYQRDSAFHRAWOE-UHFFFAOYSA-N
MW503.52 g/mol
LogP4.99
Rot. Bonds7

About 2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 58138144) has the molecular formula C27H28F3NO5 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID58138144
Molecular FormulaC27H28F3NO5
Molecular Weight503.52 g/mol
Exact Mass503.19
IUPAC Name2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cc(F)c(F)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C27H28F3NO5/c28-23-12-18(13-24(29)26(23)30)11-21(32)10-17-1-4-20-15-31(8-7-19(20)9-17)27(35)36-22-5-2-16(3-6-22)14-25(33)34/h1,4,9,12-13,16,22H,2-3,5-8,10-11,14-15H2,(H,33,34)
InChIKeyQYQRDSAFHRAWOE-UHFFFAOYSA-N
XLogP4.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 58138144) is 2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cc(F)c(F)c(F)c4)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is QYQRDSAFHRAWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5/c28-23-12-18(13-24(29)26(23)30)11-21(32)10-17-1-4-20-15-31(8-7-19(20)9-17)27(35)36-22-5-2-16(3-6-22)14-25(33)34/h1,4,9,12-13,16,22H,2-3,5-8,10-11,14-15H2,(H,33,34).
What are the key properties of 2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-[2-oxo-3-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 503.52 g/mol, XLogP of 4.99, 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-(3,4,5-trifluorophenyl)propyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 58138144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).