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-carboxylic acid

C34H34F6N4O5 — CID 56969409

IUPAC4-[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-carboxylic acid
SMILESCOc1ccc(C2CCC(C(=O)O)CC2)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H34F6N4O5/c1-18-29(22-12-23(33(35,36)37)15-24(13-22)34(38,39)40)49-32(47)44(18)17-27-26(16-41-31(42-27)43-10-3-11-43)25-14-21(8-9-28(25)48-2)19-4-6-20(7-5-19)30(45)46/h8-9,12-16,18-20,29H,3-7,10-11,17H2,1-2H3,(H,45,46)/t18-,19?,20?,29-/m0/s1
InChIKeyRMHRBRRTYBHTDX-AZIAXBKXSA-N
MW692.66 g/mol
LogP7.84
Rot. Bonds8

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 56969409) has the molecular formula C34H34F6N4O5 and a molecular weight of 692.66 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name4-[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-carboxylic acid
PubChem CID56969409
Molecular FormulaC34H34F6N4O5
Molecular Weight692.66 g/mol
Exact Mass692.24
IUPAC Name4-[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-carboxylic acid
SMILESCOc1ccc(C2CCC(C(=O)O)CC2)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H34F6N4O5/c1-18-29(22-12-23(33(35,36)37)15-24(13-22)34(38,39)40)49-32(47)44(18)17-27-26(16-41-31(42-27)43-10-3-11-43)25-14-21(8-9-28(25)48-2)19-4-6-20(7-5-19)30(45)46/h8-9,12-16,18-20,29H,3-7,10-11,17H2,1-2H3,(H,45,46)/t18-,19?,20?,29-/m0/s1
InChIKeyRMHRBRRTYBHTDX-AZIAXBKXSA-N
XLogP7.84
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.66
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 56969409) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is RMHRBRRTYBHTDX-AZIAXBKXSA-N. The full InChI is InChI=1S/C34H34F6N4O5/c1-18-29(22-12-23(33(35,36)37)15-24(13-22)34(38,39)40)49-32(47)44(18)17-27-26(16-41-31(42-27)43-10-3-11-43)25-14-21(8-9-28(25)48-2)19-4-6-20(7-5-19)30(45)46/h8-9,12-16,18-20,29H,3-7,10-11,17H2,1-2H3,(H,45,46)/t18-,19?,20?,29-/m0/s1.
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 692.66 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 56969409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).