XHKUIYSROOQSMC-ZNOAHEKZSA-N

Name: XHKUIYSROOQSMC-ZNOAHEKZSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₂H₃₄F₃N₃O₄ — CID 118681648

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

SMILESCOC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC

InChIInChI=1S/C32H34F3N3O4/c1-19-12-20(13-21-10-11-36-15-24(19)21)17-42-29-23(6-4-7-25(29)32(33,34)35)26-8-5-9-28(37-26)38-16-22-14-31(22,30(39)41-3)27(38)18-40-2/h4-9,12-13,22,27,36H,10-11,14-18H2,1-3H3/t22-,27+,31+/m0/s1

InChIKeyXHKUIYSROOQSMC-ZNOAHEKZSA-N

MW581.64 g/mol

LogP5.31

Rot. Bonds8

About XHKUIYSROOQSMC-ZNOAHEKZSA-N

XHKUIYSROOQSMC-ZNOAHEKZSA-N (PubChem CID 118681648) has the molecular formula C₃₂H₃₄F₃N₃O₄ and a molecular weight of 581.64 g/mol. Its IUPAC name is methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Name	XHKUIYSROOQSMC-ZNOAHEKZSA-N
PubChem CID	118681648
Molecular Formula	C₃₂H₃₄F₃N₃O₄
Molecular Weight	581.64 g/mol
Exact Mass	581.25
IUPAC Name	methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILES	COC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC
InChI	InChI=1S/C32H34F3N3O4/c1-19-12-20(13-21-10-11-36-15-24(19)21)17-42-29-23(6-4-7-25(29)32(33,34)35)26-8-5-9-28(37-26)38-16-22-14-31(22,30(39)41-3)27(38)18-40-2/h4-9,12-13,22,27,36H,10-11,14-18H2,1-3H3/t22-,27+,31+/m0/s1
InChIKey	XHKUIYSROOQSMC-ZNOAHEKZSA-N
XLogP	5.31
TPSA	72.92 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of XHKUIYSROOQSMC-ZNOAHEKZSA-N?

The IUPAC name of XHKUIYSROOQSMC-ZNOAHEKZSA-N (CID 118681648) is methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

What is the SMILES notation for XHKUIYSROOQSMC-ZNOAHEKZSA-N?

The canonical SMILES for XHKUIYSROOQSMC-ZNOAHEKZSA-N is COC[C@H]1N(c2cccc(-c3cccc(C(F)(F)F)c3OCc3cc(C)c4c(c3)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC.

What is the InChIKey of XHKUIYSROOQSMC-ZNOAHEKZSA-N?

The InChIKey is XHKUIYSROOQSMC-ZNOAHEKZSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-19-12-20(13-21-10-11-36-15-24(19)21)17-42-29-23(6-4-7-25(29)32(33,34)35)26-8-5-9-28(37-26)38-16-22-14-31(22,30(39)41-3)27(38)18-40-2/h4-9,12-13,22,27,36H,10-11,14-18H2,1-3H3/t22-,27+,31+/m0/s1.

What are the key properties of XHKUIYSROOQSMC-ZNOAHEKZSA-N?

XHKUIYSROOQSMC-ZNOAHEKZSA-N has a molecular weight of 581.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for XHKUIYSROOQSMC-ZNOAHEKZSA-N is sourced from PubChem (CID 118681648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 118681648 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.