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

C34H29F3N6O5 — CID 118028854

IUPAC4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid
SMILESCc1cc([C@H]2OC(=O)N(Cc3nc(-n4ccnc4)ncc3-c3cc(-c4ccc(C(=O)O)cc4C)cnc3CO)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C34H29F3N6O5/c1-18-8-22(11-24(9-18)34(35,36)37)30-20(3)43(33(47)48-30)15-28-27(14-40-32(41-28)42-7-6-38-17-42)26-12-23(13-39-29(26)16-44)25-5-4-21(31(45)46)10-19(25)2/h4-14,17,20,30,44H,15-16H2,1-3H3,(H,45,46)/t20-,30-/m0/s1
InChIKeyQCOYUGXUMVSAAO-WRGVRERRSA-N
MW658.64 g/mol
LogP6.30
Rot. Bonds8

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

4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 118028854) has the molecular formula C34H29F3N6O5 and a molecular weight of 658.64 g/mol. Its IUPAC name is 4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid
PubChem CID118028854
Molecular FormulaC34H29F3N6O5
Molecular Weight658.64 g/mol
Exact Mass658.22
IUPAC Name4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid
SMILESCc1cc([C@H]2OC(=O)N(Cc3nc(-n4ccnc4)ncc3-c3cc(-c4ccc(C(=O)O)cc4C)cnc3CO)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C34H29F3N6O5/c1-18-8-22(11-24(9-18)34(35,36)37)30-20(3)43(33(47)48-30)15-28-27(14-40-32(41-28)42-7-6-38-17-42)26-12-23(13-39-29(26)16-44)25-5-4-21(31(45)46)10-19(25)2/h4-14,17,20,30,44H,15-16H2,1-3H3,(H,45,46)/t20-,30-/m0/s1
InChIKeyQCOYUGXUMVSAAO-WRGVRERRSA-N
XLogP6.30
TPSA143.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.64
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid (CID 118028854) is 4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid is Cc1cc([C@H]2OC(=O)N(Cc3nc(-n4ccnc4)ncc3-c3cc(-c4ccc(C(=O)O)cc4C)cnc3CO)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is QCOYUGXUMVSAAO-WRGVRERRSA-N. The full InChI is InChI=1S/C34H29F3N6O5/c1-18-8-22(11-24(9-18)34(35,36)37)30-20(3)43(33(47)48-30)15-28-27(14-40-32(41-28)42-7-6-38-17-42)26-12-23(13-39-29(26)16-44)25-5-4-21(31(45)46)10-19(25)2/h4-14,17,20,30,44H,15-16H2,1-3H3,(H,45,46)/t20-,30-/m0/s1.
What are the key properties of 4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid?
4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 658.64 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(hydroxymethyl)-5-[2-imidazol-1-yl-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 118028854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).