ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate

C38H38F6N4O5 — CID 88582961

IUPACethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)n1C
InChIInChI=1S/C38H38F6N4O5/c1-7-52-35(49)33-20(2)32(21(3)46(33)5)23-9-11-30(51-6)28(17-23)27-10-12-31(47-13-8-14-47)45-29(27)19-48-22(4)34(53-36(48)50)24-15-25(37(39,40)41)18-26(16-24)38(42,43)44/h9-12,15-18,22,34H,7-8,13-14,19H2,1-6H3/t22-,34-/m0/s1
InChIKeyOFJBZYCRWBCCNV-RIPCNWKXSA-N
MW744.73 g/mol
LogP8.89
Rot. Bonds9

About ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 88582961) has the molecular formula C38H38F6N4O5 and a molecular weight of 744.73 g/mol. Its IUPAC name is ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID88582961
Molecular FormulaC38H38F6N4O5
Molecular Weight744.73 g/mol
Exact Mass744.27
IUPAC Nameethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)n1C
InChIInChI=1S/C38H38F6N4O5/c1-7-52-35(49)33-20(2)32(21(3)46(33)5)23-9-11-30(51-6)28(17-23)27-10-12-31(47-13-8-14-47)45-29(27)19-48-22(4)34(53-36(48)50)24-15-25(37(39,40)41)18-26(16-24)38(42,43)44/h9-12,15-18,22,34H,7-8,13-14,19H2,1-6H3/t22-,34-/m0/s1
InChIKeyOFJBZYCRWBCCNV-RIPCNWKXSA-N
XLogP8.89
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.73
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate (CID 88582961) is ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)n1C.
What is the InChIKey of ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is OFJBZYCRWBCCNV-RIPCNWKXSA-N. The full InChI is InChI=1S/C38H38F6N4O5/c1-7-52-35(49)33-20(2)32(21(3)46(33)5)23-9-11-30(51-6)28(17-23)27-10-12-31(47-13-8-14-47)45-29(27)19-48-22(4)34(53-36(48)50)24-15-25(37(39,40)41)18-26(16-24)38(42,43)44/h9-12,15-18,22,34H,7-8,13-14,19H2,1-6H3/t22-,34-/m0/s1.
What are the key properties of ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 744.73 g/mol, XLogP of 8.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[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]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 88582961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).