methyl 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]thiophene-2-carboxylate

C34H29F6N3O5S — CID 56970689

IUPACmethyl 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]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-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)cs1
InChIInChI=1S/C34H29F6N3O5S/c1-18-30(20-11-22(33(35,36)37)15-23(12-20)34(38,39)40)48-32(45)43(18)16-26-24(6-8-29(41-26)42-9-4-10-42)25-13-19(5-7-27(25)46-2)21-14-28(49-17-21)31(44)47-3/h5-8,11-15,17-18,30H,4,9-10,16H2,1-3H3/t18-,30-/m0/s1
InChIKeyNPRXBTQBGJHUTA-PBYQXAPXSA-N
MW705.68 g/mol
LogP8.60
Rot. Bonds8

About methyl 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]thiophene-2-carboxylate

methyl 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]thiophene-2-carboxylate (PubChem CID 56970689) has the molecular formula C34H29F6N3O5S and a molecular weight of 705.68 g/mol. Its IUPAC name is methyl 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]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 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]thiophene-2-carboxylate
PubChem CID56970689
Molecular FormulaC34H29F6N3O5S
Molecular Weight705.68 g/mol
Exact Mass705.17
IUPAC Namemethyl 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]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-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)cs1
InChIInChI=1S/C34H29F6N3O5S/c1-18-30(20-11-22(33(35,36)37)15-23(12-20)34(38,39)40)48-32(45)43(18)16-26-24(6-8-29(41-26)42-9-4-10-42)25-13-19(5-7-27(25)46-2)21-14-28(49-17-21)31(44)47-3/h5-8,11-15,17-18,30H,4,9-10,16H2,1-3H3/t18-,30-/m0/s1
InChIKeyNPRXBTQBGJHUTA-PBYQXAPXSA-N
XLogP8.60
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.68
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 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]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]thiophene-2-carboxylate?
The IUPAC name of methyl 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]thiophene-2-carboxylate (CID 56970689) is methyl 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]thiophene-2-carboxylate.
What is the SMILES notation for methyl 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]thiophene-2-carboxylate?
The canonical SMILES for methyl 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]thiophene-2-carboxylate is COC(=O)c1cc(-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)cs1.
What is the InChIKey of methyl 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]thiophene-2-carboxylate?
The InChIKey is NPRXBTQBGJHUTA-PBYQXAPXSA-N. The full InChI is InChI=1S/C34H29F6N3O5S/c1-18-30(20-11-22(33(35,36)37)15-23(12-20)34(38,39)40)48-32(45)43(18)16-26-24(6-8-29(41-26)42-9-4-10-42)25-13-19(5-7-27(25)46-2)21-14-28(49-17-21)31(44)47-3/h5-8,11-15,17-18,30H,4,9-10,16H2,1-3H3/t18-,30-/m0/s1.
What are the key properties of methyl 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]thiophene-2-carboxylate?
methyl 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]thiophene-2-carboxylate has a molecular weight of 705.68 g/mol, XLogP of 8.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]thiophene-2-carboxylate is sourced from PubChem (CID 56970689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).