3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid

C32H32F6N4O5 — CID 88581335

IUPAC3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CC(C)(C)C(=O)O)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H32F6N4O5/c1-17-26(19-11-20(31(33,34)35)13-21(12-19)32(36,37)38)47-29(45)42(17)16-24-23(15-39-28(40-24)41-8-5-9-41)22-10-18(6-7-25(22)46-4)14-30(2,3)27(43)44/h6-7,10-13,15,17,26H,5,8-9,14,16H2,1-4H3,(H,43,44)/t17-,26-/m0/s1
InChIKeyMNWHAQIINHWQSJ-QLXKLKPCSA-N
MW666.62 g/mol
LogP7.14
Rot. Bonds9

About 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid

3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid (PubChem CID 88581335) has the molecular formula C32H32F6N4O5 and a molecular weight of 666.62 g/mol. Its IUPAC name is 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid
PubChem CID88581335
Molecular FormulaC32H32F6N4O5
Molecular Weight666.62 g/mol
Exact Mass666.23
IUPAC Name3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CC(C)(C)C(=O)O)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H32F6N4O5/c1-17-26(19-11-20(31(33,34)35)13-21(12-19)32(36,37)38)47-29(45)42(17)16-24-23(15-39-28(40-24)41-8-5-9-41)22-10-18(6-7-25(22)46-4)14-30(2,3)27(43)44/h6-7,10-13,15,17,26H,5,8-9,14,16H2,1-4H3,(H,43,44)/t17-,26-/m0/s1
InChIKeyMNWHAQIINHWQSJ-QLXKLKPCSA-N
XLogP7.14
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.62
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid (CID 88581335) is 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid is COc1ccc(CC(C)(C)C(=O)O)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is MNWHAQIINHWQSJ-QLXKLKPCSA-N. The full InChI is InChI=1S/C32H32F6N4O5/c1-17-26(19-11-20(31(33,34)35)13-21(12-19)32(36,37)38)47-29(45)42(17)16-24-23(15-39-28(40-24)41-8-5-9-41)22-10-18(6-7-25(22)46-4)14-30(2,3)27(43)44/h6-7,10-13,15,17,26H,5,8-9,14,16H2,1-4H3,(H,43,44)/t17-,26-/m0/s1.
What are the key properties of 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid?
3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 666.62 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 88581335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).