methyl 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-methoxyphenyl]propanoate

C32H31F6N3O5 — CID 56968291

IUPACmethyl 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-methoxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C32H31F6N3O5/c1-18-29(20-14-21(31(33,34)35)16-22(15-20)32(36,37)38)46-30(43)41(18)17-25-23(7-9-27(39-25)40-11-4-12-40)24-13-19(5-8-26(24)44-2)6-10-28(42)45-3/h5,7-9,13-16,18,29H,4,6,10-12,17H2,1-3H3/t18-,29-/m0/s1
InChIKeyLFKSVRDWMDGWAT-YRVHBCJASA-N
MW651.60 g/mol
LogP7.19
Rot. Bonds9

About methyl 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-methoxyphenyl]propanoate

methyl 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-methoxyphenyl]propanoate (PubChem CID 56968291) has the molecular formula C32H31F6N3O5 and a molecular weight of 651.60 g/mol. Its IUPAC name is methyl 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-methoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 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-methoxyphenyl]propanoate
PubChem CID56968291
Molecular FormulaC32H31F6N3O5
Molecular Weight651.60 g/mol
Exact Mass651.22
IUPAC Namemethyl 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-methoxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C32H31F6N3O5/c1-18-29(20-14-21(31(33,34)35)16-22(15-20)32(36,37)38)46-30(43)41(18)17-25-23(7-9-27(39-25)40-11-4-12-40)24-13-19(5-8-26(24)44-2)6-10-28(42)45-3/h5,7-9,13-16,18,29H,4,6,10-12,17H2,1-3H3/t18-,29-/m0/s1
InChIKeyLFKSVRDWMDGWAT-YRVHBCJASA-N
XLogP7.19
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.60
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 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-methoxyphenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-methoxyphenyl]propanoate?
The IUPAC name of methyl 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-methoxyphenyl]propanoate (CID 56968291) is methyl 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-methoxyphenyl]propanoate.
What is the SMILES notation for methyl 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-methoxyphenyl]propanoate?
The canonical SMILES for methyl 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-methoxyphenyl]propanoate is COC(=O)CCc1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of methyl 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-methoxyphenyl]propanoate?
The InChIKey is LFKSVRDWMDGWAT-YRVHBCJASA-N. The full InChI is InChI=1S/C32H31F6N3O5/c1-18-29(20-14-21(31(33,34)35)16-22(15-20)32(36,37)38)46-30(43)41(18)17-25-23(7-9-27(39-25)40-11-4-12-40)24-13-19(5-8-26(24)44-2)6-10-28(42)45-3/h5,7-9,13-16,18,29H,4,6,10-12,17H2,1-3H3/t18-,29-/m0/s1.
What are the key properties of methyl 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-methoxyphenyl]propanoate?
methyl 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-methoxyphenyl]propanoate has a molecular weight of 651.60 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-methoxyphenyl]propanoate is sourced from PubChem (CID 56968291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).