2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid

C28H27F6N3O3 — CID 151587952

IUPAC2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid
SMILESCc1ccccc1-c1cc(N(C)CC(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F6N3O3/c1-16-8-6-7-9-20(16)21-13-23(36(4)15-24(38)39)35-14-22(21)37(5)25(40)26(2,3)17-10-18(27(29,30)31)12-19(11-17)28(32,33)34/h6-14H,15H2,1-5H3,(H,38,39)
InChIKeyQHWXRFZMAXFTJR-UHFFFAOYSA-N
MW567.53 g/mol
LogP6.56
Rot. Bonds7

About 2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid

2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid (PubChem CID 151587952) has the molecular formula C28H27F6N3O3 and a molecular weight of 567.53 g/mol. Its IUPAC name is 2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid
PubChem CID151587952
Molecular FormulaC28H27F6N3O3
Molecular Weight567.53 g/mol
Exact Mass567.20
IUPAC Name2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid
SMILESCc1ccccc1-c1cc(N(C)CC(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F6N3O3/c1-16-8-6-7-9-20(16)21-13-23(36(4)15-24(38)39)35-14-22(21)37(5)25(40)26(2,3)17-10-18(27(29,30)31)12-19(11-17)28(32,33)34/h6-14H,15H2,1-5H3,(H,38,39)
InChIKeyQHWXRFZMAXFTJR-UHFFFAOYSA-N
XLogP6.56
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide
CID 23502848
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,5-dioxopyrrolidin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 10231820
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-oxo-1H-pyridin-3-yl]propanamide
CID 23502864
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 11621569
2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid
CID 126695350
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 87303981
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 140507969
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(methyl)amino]-4-(2-methylphenyl)-3-pyridinyl]-N-methylbutanamide
CID 152622459
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11158011
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide
CID 87305056
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxyethoxy)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11584906
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide;1-methylpiperazine
CID 164969559

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid (CID 151587952) is 2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid is Cc1ccccc1-c1cc(N(C)CC(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid?
The InChIKey is QHWXRFZMAXFTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N3O3/c1-16-8-6-7-9-20(16)21-13-23(36(4)15-24(38)39)35-14-22(21)37(5)25(40)26(2,3)17-10-18(27(29,30)31)12-19(11-17)28(32,33)34/h6-14H,15H2,1-5H3,(H,38,39).
What are the key properties of 2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid?
2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid has a molecular weight of 567.53 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid is sourced from PubChem (CID 151587952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).