4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C34H26F9N3O4 — CID 162655639

IUPAC4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-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/C34H26F9N3O4/c1-16-8-18(30(47)48)4-6-25(16)20-12-27(29(50-3)44-14-20)26-7-5-22(32(35,36)37)11-21(26)15-46-17(2)28(45-31(46)49)19-9-23(33(38,39)40)13-24(10-19)34(41,42)43/h4-14,17,28H,15H2,1-3H3,(H,45,49)(H,47,48)/t17-,28-/m0/s1
InChIKeyGJFJQKRNVJCTQC-HPGBDJQBSA-N
MW711.58 g/mol
LogP9.14
Rot. Bonds7

About 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 162655639) has the molecular formula C34H26F9N3O4 and a molecular weight of 711.58 g/mol. Its IUPAC name is 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID162655639
Molecular FormulaC34H26F9N3O4
Molecular Weight711.58 g/mol
Exact Mass711.18
IUPAC Name4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-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/C34H26F9N3O4/c1-16-8-18(30(47)48)4-6-25(16)20-12-27(29(50-3)44-14-20)26-7-5-22(32(35,36)37)11-21(26)15-46-17(2)28(45-31(46)49)19-9-23(33(38,39)40)13-24(10-19)34(41,42)43/h4-14,17,28H,15H2,1-3H3,(H,45,49)(H,47,48)/t17-,28-/m0/s1
InChIKeyGJFJQKRNVJCTQC-HPGBDJQBSA-N
XLogP9.14
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.58
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 162655639) is 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-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-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is GJFJQKRNVJCTQC-HPGBDJQBSA-N. The full InChI is InChI=1S/C34H26F9N3O4/c1-16-8-18(30(47)48)4-6-25(16)20-12-27(29(50-3)44-14-20)26-7-5-22(32(35,36)37)11-21(26)15-46-17(2)28(45-31(46)49)19-9-23(33(38,39)40)13-24(10-19)34(41,42)43/h4-14,17,28H,15H2,1-3H3,(H,45,49)(H,47,48)/t17-,28-/m0/s1.
What are the key properties of 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 711.58 g/mol, XLogP of 9.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 162655639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).