2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid

C32H28F6N2O3 — CID 90906710

IUPAC2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNc2nc(-c3ccc(C(F)(F)F)cc3)ccc2Cc2ccc(C(F)(F)F)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C32H28F6N2O3/c1-19-16-21(6-15-27(19)43-30(2,3)29(41)42)18-39-28-23(17-20-4-10-24(11-5-20)31(33,34)35)9-14-26(40-28)22-7-12-25(13-8-22)32(36,37)38/h4-16H,17-18H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyZJXCERMYVFSRTO-UHFFFAOYSA-N
MW602.58 g/mol
LogP8.54
Rot. Bonds9

About 2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 90906710) has the molecular formula C32H28F6N2O3 and a molecular weight of 602.58 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
PubChem CID90906710
Molecular FormulaC32H28F6N2O3
Molecular Weight602.58 g/mol
Exact Mass602.20
IUPAC Name2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNc2nc(-c3ccc(C(F)(F)F)cc3)ccc2Cc2ccc(C(F)(F)F)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C32H28F6N2O3/c1-19-16-21(6-15-27(19)43-30(2,3)29(41)42)18-39-28-23(17-20-4-10-24(11-5-20)31(33,34)35)9-14-26(40-28)22-7-12-25(13-8-22)32(36,37)38/h4-16H,17-18H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyZJXCERMYVFSRTO-UHFFFAOYSA-N
XLogP8.54
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid (CID 90906710) is 2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid is Cc1cc(CNc2nc(-c3ccc(C(F)(F)F)cc3)ccc2Cc2ccc(C(F)(F)F)cc2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is ZJXCERMYVFSRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N2O3/c1-19-16-21(6-15-27(19)43-30(2,3)29(41)42)18-39-28-23(17-20-4-10-24(11-5-20)31(33,34)35)9-14-26(40-28)22-7-12-25(13-8-22)32(36,37)38/h4-16H,17-18H2,1-3H3,(H,39,40)(H,41,42).
What are the key properties of 2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 602.58 g/mol, XLogP of 8.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 90906710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).