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

C36H32F6N2O5 — CID 74376301

IUPAC4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(C)C)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C36H32F6N2O5/c1-18(2)29-10-9-27(28-15-21(7-11-31(28)48-5)26-8-6-22(33(45)46)12-19(26)3)30(43-29)17-44-20(4)32(49-34(44)47)23-13-24(35(37,38)39)16-25(14-23)36(40,41)42/h6-16,18,20,32H,17H2,1-5H3,(H,45,46)
InChIKeyJKIMBUWXKXMPSM-UHFFFAOYSA-N
MW686.65 g/mol
LogP9.67
Rot. Bonds8

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

4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 74376301) has the molecular formula C36H32F6N2O5 and a molecular weight of 686.65 g/mol. Its IUPAC name is 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID74376301
Molecular FormulaC36H32F6N2O5
Molecular Weight686.65 g/mol
Exact Mass686.22
IUPAC Name4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(C)C)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C36H32F6N2O5/c1-18(2)29-10-9-27(28-15-21(7-11-31(28)48-5)26-8-6-22(33(45)46)12-19(26)3)30(43-29)17-44-20(4)32(49-34(44)47)23-13-24(35(37,38)39)16-25(14-23)36(40,41)42/h6-16,18,20,32H,17H2,1-5H3,(H,45,46)
InChIKeyJKIMBUWXKXMPSM-UHFFFAOYSA-N
XLogP9.67
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.65
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-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-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 74376301) is 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(C)C)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is JKIMBUWXKXMPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6N2O5/c1-18(2)29-10-9-27(28-15-21(7-11-31(28)48-5)26-8-6-22(33(45)46)12-19(26)3)30(43-29)17-44-20(4)32(49-34(44)47)23-13-24(35(37,38)39)16-25(14-23)36(40,41)42/h6-16,18,20,32H,17H2,1-5H3,(H,45,46).
What are the key properties of 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 686.65 g/mol, XLogP of 9.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 74376301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).