4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate

C34H31F3N2O7 — CID 123615873

IUPAC4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc[nH+]cc2)[C@@H]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H30N2O5.C2HF3O2/c1-19-5-8-27(25(15-19)18-34-21(3)30(39-32(34)37)22-11-13-33-14-12-22)28-17-23(7-10-29(28)38-4)26-9-6-24(31(35)36)16-20(26)2;3-2(4,5)1(6)7/h5-17,21,30H,18H2,1-4H3,(H,35,36);(H,6,7)/t21-,30-;/m0./s1
InChIKeyNYOLNRUPQVSSPL-PMTXVBLXSA-N
MW636.62 g/mol
LogP5.54
Rot. Bonds7

About 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate

4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate (PubChem CID 123615873) has the molecular formula C34H31F3N2O7 and a molecular weight of 636.62 g/mol. Its IUPAC name is 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate
PubChem CID123615873
Molecular FormulaC34H31F3N2O7
Molecular Weight636.62 g/mol
Exact Mass636.21
IUPAC Name4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc[nH+]cc2)[C@@H]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H30N2O5.C2HF3O2/c1-19-5-8-27(25(15-19)18-34-21(3)30(39-32(34)37)22-11-13-33-14-12-22)28-17-23(7-10-29(28)38-4)26-9-6-24(31(35)36)16-20(26)2;3-2(4,5)1(6)7/h5-17,21,30H,18H2,1-4H3,(H,35,36);(H,6,7)/t21-,30-;/m0./s1
InChIKeyNYOLNRUPQVSSPL-PMTXVBLXSA-N
XLogP5.54
TPSA130.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 58355971
(4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one
CID 58355908
3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
CID 58355999
methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate
CID 58355974
2-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 58120055
methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate
CID 143502056
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 24969976
4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 74376301
4-[3-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 143505564
4-[3-[2-[[(4S,5S)-5-[[(E)-1-chloroprop-1-enyl]sulfanylmethyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 88968393
methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate
CID 88956420
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118601077

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate (CID 123615873) is 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc[nH+]cc2)[C@@H]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate?
The InChIKey is NYOLNRUPQVSSPL-PMTXVBLXSA-N. The full InChI is InChI=1S/C32H30N2O5.C2HF3O2/c1-19-5-8-27(25(15-19)18-34-21(3)30(39-32(34)37)22-11-13-33-14-12-22)28-17-23(7-10-29(28)38-4)26-9-6-24(31(35)36)16-20(26)2;3-2(4,5)1(6)7/h5-17,21,30H,18H2,1-4H3,(H,35,36);(H,6,7)/t21-,30-;/m0./s1.
What are the key properties of 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate?
4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate has a molecular weight of 636.62 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 123615873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).