ASMRDKXUBHLVBY-GNFLTPEISA-N

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

C₃₅H₃₆F₆N₄O₅ — CID 56968956

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

IUPACmethyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate

SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1

InChIInChI=1S/C35H36F6N4O5/c1-19-30(23-13-24(34(36,37)38)16-25(14-23)35(39,40)41)50-33(47)45(19)18-28-27(17-42-32(43-28)44-11-4-12-44)26-15-22(9-10-29(26)48-2)20-5-7-21(8-6-20)31(46)49-3/h9-10,13-17,19-21,30H,4-8,11-12,18H2,1-3H3/t19-,20?,21?,30-/m0/s1

InChIKeyASMRDKXUBHLVBY-DPJJUJHNSA-N

MW706.68 g/mol

LogP7.93

Rot. Bonds8

About ASMRDKXUBHLVBY-GNFLTPEISA-N

ASMRDKXUBHLVBY-GNFLTPEISA-N (PubChem CID 56968956) has the molecular formula C₃₅H₃₆F₆N₄O₅ and a molecular weight of 706.68 g/mol. Its IUPAC name is methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name	ASMRDKXUBHLVBY-GNFLTPEISA-N
PubChem CID	56968956
Molecular Formula	C₃₅H₃₆F₆N₄O₅
Molecular Weight	706.68 g/mol
Exact Mass	706.26
IUPAC Name	methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILES	COC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChI	InChI=1S/C35H36F6N4O5/c1-19-30(23-13-24(34(36,37)38)16-25(14-23)35(39,40)41)50-33(47)45(19)18-28-27(17-42-32(43-28)44-11-4-12-44)26-15-22(9-10-29(26)48-2)20-5-7-21(8-6-20)31(46)49-3/h9-10,13-17,19-21,30H,4-8,11-12,18H2,1-3H3/t19-,20?,21?,30-/m0/s1
InChIKey	ASMRDKXUBHLVBY-DPJJUJHNSA-N
XLogP	7.93
TPSA	94.09 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.68
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ASMRDKXUBHLVBY-GNFLTPEISA-N?

The IUPAC name of ASMRDKXUBHLVBY-GNFLTPEISA-N (CID 56968956) is methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for ASMRDKXUBHLVBY-GNFLTPEISA-N?

The canonical SMILES for ASMRDKXUBHLVBY-GNFLTPEISA-N is COC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1.

What is the InChIKey of ASMRDKXUBHLVBY-GNFLTPEISA-N?

The InChIKey is ASMRDKXUBHLVBY-DPJJUJHNSA-N. The full InChI is InChI=1S/C35H36F6N4O5/c1-19-30(23-13-24(34(36,37)38)16-25(14-23)35(39,40)41)50-33(47)45(19)18-28-27(17-42-32(43-28)44-11-4-12-44)26-15-22(9-10-29(26)48-2)20-5-7-21(8-6-20)31(46)49-3/h9-10,13-17,19-21,30H,4-8,11-12,18H2,1-3H3/t19-,20?,21?,30-/m0/s1.

What are the key properties of ASMRDKXUBHLVBY-GNFLTPEISA-N?

ASMRDKXUBHLVBY-GNFLTPEISA-N has a molecular weight of 706.68 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ASMRDKXUBHLVBY-GNFLTPEISA-N is sourced from PubChem (CID 56968956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 56968956 — identifiers, structure, computed properties (public domain)

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