(3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C28H25F3N2O3 — CID 23748599

IUPAC(3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1c2ccccc2C(=O)N(C2Cc3ccccc3C2)[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C28H25F3N2O3/c29-28(30,31)16-32-26(35)24-22-7-3-4-8-23(22)27(36)33(21-13-19-5-1-2-6-20(19)14-21)25(24)18-11-9-17(15-34)10-12-18/h1-12,21,24-25,34H,13-16H2,(H,32,35)/t24-,25+/m1/s1
InChIKeyKPIDGHKXTGZUIH-RPBOFIJWSA-N
MW494.51 g/mol
LogP4.31
Rot. Bonds5

About (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 23748599) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID23748599
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Name(3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1c2ccccc2C(=O)N(C2Cc3ccccc3C2)[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C28H25F3N2O3/c29-28(30,31)16-32-26(35)24-22-7-3-4-8-23(22)27(36)33(21-13-19-5-1-2-6-20(19)14-21)25(24)18-11-9-17(15-34)10-12-18/h1-12,21,24-25,34H,13-16H2,(H,32,35)/t24-,25+/m1/s1
InChIKeyKPIDGHKXTGZUIH-RPBOFIJWSA-N
XLogP4.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 23748599) is (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCC(F)(F)F)[C@@H]1c2ccccc2C(=O)N(C2Cc3ccccc3C2)[C@H]1c1ccc(CO)cc1.
What is the InChIKey of (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is KPIDGHKXTGZUIH-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c29-28(30,31)16-32-26(35)24-22-7-3-4-8-23(22)27(36)33(21-13-19-5-1-2-6-20(19)14-21)25(24)18-11-9-17(15-34)10-12-18/h1-12,21,24-25,34H,13-16H2,(H,32,35)/t24-,25+/m1/s1.
What are the key properties of (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 494.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(2,3-dihydro-1H-inden-2-yl)-3-[4-(hydroxymethyl)phenyl]-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 23748599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).