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

C34H28F7N5O4 — CID 162565926

IUPAC4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cnc(C)c(-c2cnc(N3CC(F)C3)nc2CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H28F7N5O4/c1-16-6-19(30(47)48)4-5-25(16)21-9-26(17(2)42-11-21)27-12-43-31(45-13-24(35)14-45)44-28(27)15-46-18(3)29(50-32(46)49)20-7-22(33(36,37)38)10-23(8-20)34(39,40)41/h4-12,18,24,29H,13-15H2,1-3H3,(H,47,48)/t18-,29?/m0/s1
InChIKeyRIELZKTXBYGOJM-STFFIMJZSA-N
MW703.62 g/mol
LogP7.80
Rot. Bonds7

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

4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 162565926) has the molecular formula C34H28F7N5O4 and a molecular weight of 703.62 g/mol. Its IUPAC name is 4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid
PubChem CID162565926
Molecular FormulaC34H28F7N5O4
Molecular Weight703.62 g/mol
Exact Mass703.20
IUPAC Name4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cnc(C)c(-c2cnc(N3CC(F)C3)nc2CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H28F7N5O4/c1-16-6-19(30(47)48)4-5-25(16)21-9-26(17(2)42-11-21)27-12-43-31(45-13-24(35)14-45)44-28(27)15-46-18(3)29(50-32(46)49)20-7-22(33(36,37)38)10-23(8-20)34(39,40)41/h4-12,18,24,29H,13-15H2,1-3H3,(H,47,48)/t18-,29?/m0/s1
InChIKeyRIELZKTXBYGOJM-STFFIMJZSA-N
XLogP7.80
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.62
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid (CID 162565926) is 4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cnc(C)c(-c2cnc(N3CC(F)C3)nc2CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of 4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is RIELZKTXBYGOJM-STFFIMJZSA-N. The full InChI is InChI=1S/C34H28F7N5O4/c1-16-6-19(30(47)48)4-5-25(16)21-9-26(17(2)42-11-21)27-12-43-31(45-13-24(35)14-45)44-28(27)15-46-18(3)29(50-32(46)49)20-7-22(33(36,37)38)10-23(8-20)34(39,40)41/h4-12,18,24,29H,13-15H2,1-3H3,(H,47,48)/t18-,29?/m0/s1.
What are the key properties of 4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 703.62 g/mol, XLogP of 7.80, 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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 162565926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).