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

C35H30F6N4O5 — CID 164608799

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]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H30F6N4O5/c1-18-11-21(31(46)47)5-7-25(18)20-6-8-29(49-3)26(14-20)27-16-42-32(44-9-4-10-44)43-28(27)17-45-19(2)30(50-33(45)48)22-12-23(34(36,37)38)15-24(13-22)35(39,40)41/h5-8,11-16,19,30H,4,9-10,17H2,1-3H3,(H,46,47)/t19-,30-/m0/s1
InChIKeyDJPIRVBKTUPTOK-ADSBAMQRSA-N
MW700.64 g/mol
LogP8.16
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]-3-methylbenzoic 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]-3-methylbenzoic acid (PubChem CID 164608799) has the molecular formula C35H30F6N4O5 and a molecular weight of 700.64 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]-3-methylbenzoic 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]-3-methylbenzoic acid
PubChem CID164608799
Molecular FormulaC35H30F6N4O5
Molecular Weight700.64 g/mol
Exact Mass700.21
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]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H30F6N4O5/c1-18-11-21(31(46)47)5-7-25(18)20-6-8-29(49-3)26(14-20)27-16-42-32(44-9-4-10-44)43-28(27)17-45-19(2)30(50-33(45)48)22-12-23(34(36,37)38)15-24(13-22)35(39,40)41/h5-8,11-16,19,30H,4,9-10,17H2,1-3H3,(H,46,47)/t19-,30-/m0/s1
InChIKeyDJPIRVBKTUPTOK-ADSBAMQRSA-N
XLogP8.16
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.64
LogP ≤ 58.16
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]-3-methylbenzoic 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]-3-methylbenzoic 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]-3-methylbenzoic acid (CID 164608799) 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]-3-methylbenzoic 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]-3-methylbenzoic 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]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)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]-3-methylbenzoic acid?
The InChIKey is DJPIRVBKTUPTOK-ADSBAMQRSA-N. The full InChI is InChI=1S/C35H30F6N4O5/c1-18-11-21(31(46)47)5-7-25(18)20-6-8-29(49-3)26(14-20)27-16-42-32(44-9-4-10-44)43-28(27)17-45-19(2)30(50-33(45)48)22-12-23(34(36,37)38)15-24(13-22)35(39,40)41/h5-8,11-16,19,30H,4,9-10,17H2,1-3H3,(H,46,47)/t19-,30-/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]-3-methylbenzoic 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]-3-methylbenzoic acid has a molecular weight of 700.64 g/mol, XLogP of 8.16, 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]-3-methylbenzoic acid is sourced from PubChem (CID 164608799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).