4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid

C35H30F3N5O5 — CID 118600543

IUPAC4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(-n2cccn2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H30F3N5O5/c1-19-12-24(15-25(13-19)35(36,37)38)31-21(3)42(34(46)48-31)18-29-28(17-39-33(41-29)43-11-5-10-40-43)27-16-22(7-9-30(27)47-4)26-8-6-23(32(44)45)14-20(26)2/h5-17,21,31H,18H2,1-4H3,(H,44,45)/t21-,31-/m0/s1
InChIKeyNLKZNHYNMPHLKF-BGOLNKOXSA-N
MW657.65 g/mol
LogP7.42
Rot. Bonds8

About 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid

4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid (PubChem CID 118600543) has the molecular formula C35H30F3N5O5 and a molecular weight of 657.65 g/mol. Its IUPAC name is 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid
PubChem CID118600543
Molecular FormulaC35H30F3N5O5
Molecular Weight657.65 g/mol
Exact Mass657.22
IUPAC Name4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(-n2cccn2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H30F3N5O5/c1-19-12-24(15-25(13-19)35(36,37)38)31-21(3)42(34(46)48-31)18-29-28(17-39-33(41-29)43-11-5-10-40-43)27-16-22(7-9-30(27)47-4)26-8-6-23(32(44)45)14-20(26)2/h5-17,21,31H,18H2,1-4H3,(H,44,45)/t21-,31-/m0/s1
InChIKeyNLKZNHYNMPHLKF-BGOLNKOXSA-N
XLogP7.42
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.65
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525740
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525832
4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525835
3'-[2-{(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl}-6-(dimethylamino)-5-(propan-2-yl)pyridin-3-yl]-4'-methoxy-2-methylbiphenyl-4-carboxylic acid
CID 71526640
CID 88581327
CID 88581327
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]-3-methylbenzoic acid
CID 164608799
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
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164610465
4-[3-[4-[[(4S,5R)-5-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164611859
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164612029
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164612168
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164613495

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid (CID 118600543) is 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(-n2cccn2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid?
The InChIKey is NLKZNHYNMPHLKF-BGOLNKOXSA-N. The full InChI is InChI=1S/C35H30F3N5O5/c1-19-12-24(15-25(13-19)35(36,37)38)31-21(3)42(34(46)48-31)18-29-28(17-39-33(41-29)43-11-5-10-40-43)27-16-22(7-9-30(27)47-4)26-8-6-23(32(44)45)14-20(26)2/h5-17,21,31H,18H2,1-4H3,(H,44,45)/t21-,31-/m0/s1.
What are the key properties of 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid?
4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid has a molecular weight of 657.65 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrazol-1-ylpyrimidin-5-yl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 118600543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).