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

C30H26F7N3O4 — CID 87304157

IUPAC3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1cc(F)ccc1-c1cc(C2CC(=O)NC2C(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H26F7N3O4/c1-14-7-18(31)5-6-19(14)20-11-22(21-12-24(41)39-25(21)26(42)43)38-13-23(20)40(4)27(44)28(2,3)15-8-16(29(32,33)34)10-17(9-15)30(35,36)37/h5-11,13,21,25H,12H2,1-4H3,(H,39,41)(H,42,43)
InChIKeyQVVHPALIUJXWBI-UHFFFAOYSA-N
MW625.54 g/mol
LogP6.23
Rot. Bonds6

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

3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 87304157) has the molecular formula C30H26F7N3O4 and a molecular weight of 625.54 g/mol. Its IUPAC name is 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID87304157
Molecular FormulaC30H26F7N3O4
Molecular Weight625.54 g/mol
Exact Mass625.18
IUPAC Name3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1cc(F)ccc1-c1cc(C2CC(=O)NC2C(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H26F7N3O4/c1-14-7-18(31)5-6-19(14)20-11-22(21-12-24(41)39-25(21)26(42)43)38-13-23(20)40(4)27(44)28(2,3)15-8-16(29(32,33)34)10-17(9-15)30(35,36)37/h5-11,13,21,25H,12H2,1-4H3,(H,39,41)(H,42,43)
InChIKeyQVVHPALIUJXWBI-UHFFFAOYSA-N
XLogP6.23
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.54
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid
CID 87242737
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 52933652
5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidine-2-carboxamide;hydrochloride
CID 143893082
methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate
CID 87305117
2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid
CID 126695313
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597702
N-[6-(4-aminopiperidin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 86597679
tert-butyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,3-bis(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
CID 87304501
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-pyridin-3-yl-3-pyridinyl]-N,2-dimethylpropanamide
CID 11534326
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 87992932
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 18403358
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2-hydroxycyclopentyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
CID 11157666

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid (CID 87304157) is 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid is Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2C(=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 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is QVVHPALIUJXWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F7N3O4/c1-14-7-18(31)5-6-19(14)20-11-22(21-12-24(41)39-25(21)26(42)43)38-13-23(20)40(4)27(44)28(2,3)15-8-16(29(32,33)34)10-17(9-15)30(35,36)37/h5-11,13,21,25H,12H2,1-4H3,(H,39,41)(H,42,43).
What are the key properties of 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid?
3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 625.54 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87304157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).