4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C32H23F9N4O5 — CID 164610249

IUPAC4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H23F9N4O5/c1-14-6-16(27(46)47)4-5-21(14)18-9-22(26(49-3)42-11-18)23-12-43-28(32(39,40)41)44-24(23)13-45-15(2)25(50-29(45)48)17-7-19(30(33,34)35)10-20(8-17)31(36,37)38/h4-12,15,25H,13H2,1-3H3,(H,46,47)/t15-,25-/m0/s1
InChIKeyKTMASPVRYNPYTA-MQNRADLISA-N
MW714.54 g/mol
LogP8.36
Rot. Bonds7

About 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 164610249) has the molecular formula C32H23F9N4O5 and a molecular weight of 714.54 g/mol. Its IUPAC name is 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID164610249
Molecular FormulaC32H23F9N4O5
Molecular Weight714.54 g/mol
Exact Mass714.15
IUPAC Name4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H23F9N4O5/c1-14-6-16(27(46)47)4-5-21(14)18-9-22(26(49-3)42-11-18)23-12-43-28(32(39,40)41)44-24(23)13-45-15(2)25(50-29(45)48)17-7-19(30(33,34)35)10-20(8-17)31(36,37)38/h4-12,15,25H,13H2,1-3H3,(H,46,47)/t15-,25-/m0/s1
InChIKeyKTMASPVRYNPYTA-MQNRADLISA-N
XLogP8.36
TPSA114.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.54
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 164610249) is 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)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-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is KTMASPVRYNPYTA-MQNRADLISA-N. The full InChI is InChI=1S/C32H23F9N4O5/c1-14-6-16(27(46)47)4-5-21(14)18-9-22(26(49-3)42-11-18)23-12-43-28(32(39,40)41)44-24(23)13-45-15(2)25(50-29(45)48)17-7-19(30(33,34)35)10-20(8-17)31(36,37)38/h4-12,15,25H,13H2,1-3H3,(H,46,47)/t15-,25-/m0/s1.
What are the key properties of 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 714.54 g/mol, XLogP of 8.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 164610249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).