methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate

C33H33F6N3O5 — CID 56968292

IUPACmethyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC)c(-c2ccc(N3CCCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C33H33F6N3O5/c1-19-30(21-15-22(32(34,35)36)17-23(16-21)33(37,38)39)47-31(44)42(19)18-26-24(8-10-28(40-26)41-12-4-5-13-41)25-14-20(6-9-27(25)45-2)7-11-29(43)46-3/h6,8-10,14-17,19,30H,4-5,7,11-13,18H2,1-3H3/t19-,30-/m0/s1
InChIKeyAQSACGBEKVVFKW-ADSBAMQRSA-N
MW665.63 g/mol
LogP7.58
Rot. Bonds9

About methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate

methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate (PubChem CID 56968292) has the molecular formula C33H33F6N3O5 and a molecular weight of 665.63 g/mol. Its IUPAC name is methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate
PubChem CID56968292
Molecular FormulaC33H33F6N3O5
Molecular Weight665.63 g/mol
Exact Mass665.23
IUPAC Namemethyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC)c(-c2ccc(N3CCCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C33H33F6N3O5/c1-19-30(21-15-22(32(34,35)36)17-23(16-21)33(37,38)39)47-31(44)42(19)18-26-24(8-10-28(40-26)41-12-4-5-13-41)25-14-20(6-9-27(25)45-2)7-11-29(43)46-3/h6,8-10,14-17,19,30H,4-5,7,11-13,18H2,1-3H3/t19-,30-/m0/s1
InChIKeyAQSACGBEKVVFKW-ADSBAMQRSA-N
XLogP7.58
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.63
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate?
The IUPAC name of methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate (CID 56968292) is methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate?
The canonical SMILES for methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate is COC(=O)CCc1ccc(OC)c(-c2ccc(N3CCCC3)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-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate?
The InChIKey is AQSACGBEKVVFKW-ADSBAMQRSA-N. The full InChI is InChI=1S/C33H33F6N3O5/c1-19-30(21-15-22(32(34,35)36)17-23(16-21)33(37,38)39)47-31(44)42(19)18-26-24(8-10-28(40-26)41-12-4-5-13-41)25-14-20(6-9-27(25)45-2)7-11-29(43)46-3/h6,8-10,14-17,19,30H,4-5,7,11-13,18H2,1-3H3/t19-,30-/m0/s1.
What are the key properties of methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate?
methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate has a molecular weight of 665.63 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrrolidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoate is sourced from PubChem (CID 56968292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).