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

C35H35ClF6N4O5 — CID 88581463

IUPACmethyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(Cl)c(-c3cnc(N4CC(OC)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChIInChI=1S/C35H35ClF6N4O5/c1-18-30(22-10-23(34(37,38)39)13-24(11-22)35(40,41)42)51-33(48)46(18)17-29-27(14-43-32(44-29)45-15-25(16-45)49-2)26-12-21(8-9-28(26)36)19-4-6-20(7-5-19)31(47)50-3/h8-14,18-20,25,30H,4-7,15-17H2,1-3H3/t18-,19?,20?,30-/m0/s1
InChIKeyOKUMVSOHDAJZEF-XWCDMHKDSA-N
MW741.13 g/mol
LogP8.20
Rot. Bonds8

About methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate

methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate (PubChem CID 88581463) has the molecular formula C35H35ClF6N4O5 and a molecular weight of 741.13 g/mol. Its IUPAC name is methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate
PubChem CID88581463
Molecular FormulaC35H35ClF6N4O5
Molecular Weight741.13 g/mol
Exact Mass740.22
IUPAC Namemethyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(Cl)c(-c3cnc(N4CC(OC)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChIInChI=1S/C35H35ClF6N4O5/c1-18-30(22-10-23(34(37,38)39)13-24(11-22)35(40,41)42)51-33(48)46(18)17-29-27(14-43-32(44-29)45-15-25(16-45)49-2)26-12-21(8-9-28(26)36)19-4-6-20(7-5-19)31(47)50-3/h8-14,18-20,25,30H,4-7,15-17H2,1-3H3/t18-,19?,20?,30-/m0/s1
InChIKeyOKUMVSOHDAJZEF-XWCDMHKDSA-N
XLogP8.20
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.13
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate (CID 88581463) is methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ccc(Cl)c(-c3cnc(N4CC(OC)C4)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 methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate?
The InChIKey is OKUMVSOHDAJZEF-XWCDMHKDSA-N. The full InChI is InChI=1S/C35H35ClF6N4O5/c1-18-30(22-10-23(34(37,38)39)13-24(11-22)35(40,41)42)51-33(48)46(18)17-29-27(14-43-32(44-29)45-15-25(16-45)49-2)26-12-21(8-9-28(26)36)19-4-6-20(7-5-19)31(47)50-3/h8-14,18-20,25,30H,4-7,15-17H2,1-3H3/t18-,19?,20?,30-/m0/s1.
What are the key properties of methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate?
methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate has a molecular weight of 741.13 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88581463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).