4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid

C29H30F6N2O2 — CID 45101430

IUPAC4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(N(CC(C)C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H30F6N2O2/c1-17(2)13-24(27(38)39)20-14-25(19-5-7-21(8-6-19)28(30,31)32)36-26(15-20)37(16-18(3)4)23-11-9-22(10-12-23)29(33,34)35/h5-12,14-15,17-18,24H,13,16H2,1-4H3,(H,38,39)
InChIKeyYAJALXSBQOKXTR-UHFFFAOYSA-N
MW552.56 g/mol
LogP8.79
Rot. Bonds9

About 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid

4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid (PubChem CID 45101430) has the molecular formula C29H30F6N2O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid
PubChem CID45101430
Molecular FormulaC29H30F6N2O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC Name4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(N(CC(C)C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H30F6N2O2/c1-17(2)13-24(27(38)39)20-14-25(19-5-7-21(8-6-19)28(30,31)32)36-26(15-20)37(16-18(3)4)23-11-9-22(10-12-23)29(33,34)35/h5-12,14-15,17-18,24H,13,16H2,1-4H3,(H,38,39)
InChIKeyYAJALXSBQOKXTR-UHFFFAOYSA-N
XLogP8.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid (CID 45101430) is 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(N(CC(C)C)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid?
The InChIKey is YAJALXSBQOKXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N2O2/c1-17(2)13-24(27(38)39)20-14-25(19-5-7-21(8-6-19)28(30,31)32)36-26(15-20)37(16-18(3)4)23-11-9-22(10-12-23)29(33,34)35/h5-12,14-15,17-18,24H,13,16H2,1-4H3,(H,38,39).
What are the key properties of 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid?
4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid has a molecular weight of 552.56 g/mol, XLogP of 8.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid is sourced from PubChem (CID 45101430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).