4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid

C25H27F3N4O4 — CID 67006887

IUPAC4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCN(c3ccc(C(=O)O)cc3)C2)C1
InChIInChI=1S/C25H27F3N4O4/c26-25(27,28)18-3-1-2-17(12-18)23(34)29-13-22(33)30-19-8-10-31(14-19)21-9-11-32(15-21)20-6-4-16(5-7-20)24(35)36/h1-7,12,19,21H,8-11,13-15H2,(H,29,34)(H,30,33)(H,35,36)/t19-,21?/m1/s1
InChIKeyAFQMZEGBLLZGRH-YMBRHYMPSA-N
MW504.51 g/mol
LogP2.60
Rot. Bonds7

About 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid

4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid (PubChem CID 67006887) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid
PubChem CID67006887
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCN(c3ccc(C(=O)O)cc3)C2)C1
InChIInChI=1S/C25H27F3N4O4/c26-25(27,28)18-3-1-2-17(12-18)23(34)29-13-22(33)30-19-8-10-31(14-19)21-9-11-32(15-21)20-6-4-16(5-7-20)24(35)36/h1-7,12,19,21H,8-11,13-15H2,(H,29,34)(H,30,33)(H,35,36)/t19-,21?/m1/s1
InChIKeyAFQMZEGBLLZGRH-YMBRHYMPSA-N
XLogP2.60
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid
CID 146313955
3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146313986
3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
CID 150053522
3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
CID 151675007
3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
CID 59200573
3-[1-[2-(2-Fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
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US10233182, Example 223
CID 118417408
4-{[2-(Benzoylamino)-3-methyl-2-butenoyl]amino}benzoic acid
CID 738878
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CID 4281974
4-({[2,4-Dioxo-5-(3-phenyl-2-propen-1-ylidene)-1,3-thiazolidin-3-yl]acetyl}amino)benzoic acid
CID 1348255
4-(3-{(S)-2-Methyl-1-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-ureido)-benzoic acid
CID 44298967
4-(4-{[(S)-1-((S)-2-tert-Butoxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-2,2-difluoro-3-oxo-5-phenyl-pentanoylamino)-benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid (CID 67006887) is 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCN(c3ccc(C(=O)O)cc3)C2)C1.
What is the InChIKey of 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is AFQMZEGBLLZGRH-YMBRHYMPSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c26-25(27,28)18-3-1-2-17(12-18)23(34)29-13-22(33)30-19-8-10-31(14-19)21-9-11-32(15-21)20-6-4-16(5-7-20)24(35)36/h1-7,12,19,21H,8-11,13-15H2,(H,29,34)(H,30,33)(H,35,36)/t19-,21?/m1/s1.
What are the key properties of 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid?
4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 504.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 67006887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).