4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

C35H27F9N2O4 — CID 162661182

IUPAC4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H27F9N2O4/c1-17-10-20(31(47)48)4-7-26(17)19-5-9-29(50-3)28(14-19)27-8-6-23(33(36,37)38)13-22(27)16-46-18(2)30(45-32(46)49)21-11-24(34(39,40)41)15-25(12-21)35(42,43)44/h4-15,18,30H,16H2,1-3H3,(H,45,49)(H,47,48)/t18-,30-/m0/s1
InChIKeyRYQHPXZOWBIYRL-PBYQXAPXSA-N
MW710.59 g/mol
LogP9.75
Rot. Bonds7

About 4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 162661182) has the molecular formula C35H27F9N2O4 and a molecular weight of 710.59 g/mol. Its IUPAC name is 4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID162661182
Molecular FormulaC35H27F9N2O4
Molecular Weight710.59 g/mol
Exact Mass710.18
IUPAC Name4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H27F9N2O4/c1-17-10-20(31(47)48)4-7-26(17)19-5-9-29(50-3)28(14-19)27-8-6-23(33(36,37)38)13-22(27)16-46-18(2)30(45-32(46)49)21-11-24(34(39,40)41)15-25(12-21)35(42,43)44/h4-15,18,30H,16H2,1-3H3,(H,45,49)(H,47,48)/t18-,30-/m0/s1
InChIKeyRYQHPXZOWBIYRL-PBYQXAPXSA-N
XLogP9.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.59
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 162661182) is 4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is RYQHPXZOWBIYRL-PBYQXAPXSA-N. The full InChI is InChI=1S/C35H27F9N2O4/c1-17-10-20(31(47)48)4-7-26(17)19-5-9-29(50-3)28(14-19)27-8-6-23(33(36,37)38)13-22(27)16-46-18(2)30(45-32(46)49)21-11-24(34(39,40)41)15-25(12-21)35(42,43)44/h4-15,18,30H,16H2,1-3H3,(H,45,49)(H,47,48)/t18-,30-/m0/s1.
What are the key properties of 4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 710.59 g/mol, XLogP of 9.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 162661182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).