3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid

C30H26ClF6N3O4 — CID 56971381

IUPAC3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1nc(N2CCC2)ccc1-c1cc(CCC(=O)O)ccc1Cl
InChIInChI=1S/C30H26ClF6N3O4/c1-16-27(18-12-19(29(32,33)34)14-20(13-18)30(35,36)37)44-28(43)40(16)15-24-21(5-7-25(38-24)39-9-2-10-39)22-11-17(3-6-23(22)31)4-8-26(41)42/h3,5-7,11-14,16,27H,2,4,8-10,15H2,1H3,(H,41,42)/t16-,27-/m0/s1
InChIKeyMTMHDUUNIYRERU-OQRWROFFSA-N
MW642.00 g/mol
LogP7.75
Rot. Bonds8

About 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid

3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid (PubChem CID 56971381) has the molecular formula C30H26ClF6N3O4 and a molecular weight of 642.00 g/mol. Its IUPAC name is 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid
PubChem CID56971381
Molecular FormulaC30H26ClF6N3O4
Molecular Weight642.00 g/mol
Exact Mass641.15
IUPAC Name3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1nc(N2CCC2)ccc1-c1cc(CCC(=O)O)ccc1Cl
InChIInChI=1S/C30H26ClF6N3O4/c1-16-27(18-12-19(29(32,33)34)14-20(13-18)30(35,36)37)44-28(43)40(16)15-24-21(5-7-25(38-24)39-9-2-10-39)22-11-17(3-6-23(22)31)4-8-26(41)42/h3,5-7,11-14,16,27H,2,4,8-10,15H2,1H3,(H,41,42)/t16-,27-/m0/s1
InChIKeyMTMHDUUNIYRERU-OQRWROFFSA-N
XLogP7.75
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.00
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid?
The IUPAC name of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid (CID 56971381) is 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid?
The canonical SMILES for 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1nc(N2CCC2)ccc1-c1cc(CCC(=O)O)ccc1Cl.
What is the InChIKey of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid?
The InChIKey is MTMHDUUNIYRERU-OQRWROFFSA-N. The full InChI is InChI=1S/C30H26ClF6N3O4/c1-16-27(18-12-19(29(32,33)34)14-20(13-18)30(35,36)37)44-28(43)40(16)15-24-21(5-7-25(38-24)39-9-2-10-39)22-11-17(3-6-23(22)31)4-8-26(41)42/h3,5-7,11-14,16,27H,2,4,8-10,15H2,1H3,(H,41,42)/t16-,27-/m0/s1.
What are the key properties of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid?
3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid has a molecular weight of 642.00 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-chlorophenyl]propanoic acid is sourced from PubChem (CID 56971381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).