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

C36H30F6N2O5 — CID 24969011

IUPAC4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C2CC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C36H30F6N2O5/c1-18-12-22(33(45)46)6-8-26(18)21-7-11-31(48-3)28(15-21)27-9-10-29(20-4-5-20)43-30(27)17-44-19(2)32(49-34(44)47)23-13-24(35(37,38)39)16-25(14-23)36(40,41)42/h6-16,19-20,32H,4-5,17H2,1-3H3,(H,45,46)/t19-,32-/m0/s1
InChIKeySCTDJSUHVBLSLA-GTJUCTONSA-N
MW684.63 g/mol
LogP9.43
Rot. Bonds8

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

4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 24969011) has the molecular formula C36H30F6N2O5 and a molecular weight of 684.63 g/mol. Its IUPAC name is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID24969011
Molecular FormulaC36H30F6N2O5
Molecular Weight684.63 g/mol
Exact Mass684.21
IUPAC Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C2CC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C36H30F6N2O5/c1-18-12-22(33(45)46)6-8-26(18)21-7-11-31(48-3)28(15-21)27-9-10-29(20-4-5-20)43-30(27)17-44-19(2)32(49-34(44)47)23-13-24(35(37,38)39)16-25(14-23)36(40,41)42/h6-16,19-20,32H,4-5,17H2,1-3H3,(H,45,46)/t19-,32-/m0/s1
InChIKeySCTDJSUHVBLSLA-GTJUCTONSA-N
XLogP9.43
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.63
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 24969011) is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C2CC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is SCTDJSUHVBLSLA-GTJUCTONSA-N. The full InChI is InChI=1S/C36H30F6N2O5/c1-18-12-22(33(45)46)6-8-26(18)21-7-11-31(48-3)28(15-21)27-9-10-29(20-4-5-20)43-30(27)17-44-19(2)32(49-34(44)47)23-13-24(35(37,38)39)16-25(14-23)36(40,41)42/h6-16,19-20,32H,4-5,17H2,1-3H3,(H,45,46)/t19-,32-/m0/s1.
What are the key properties of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 684.63 g/mol, XLogP of 9.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-cyclopropyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 24969011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).