2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

C26H23F3N2O3 — CID 45138630

IUPAC2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cncc(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C26H23F3N2O3/c27-26(28,29)22-8-9-23(20-10-18(11-24(32)33)13-30-14-20)21(12-22)16-31(25(34)19-6-7-19)15-17-4-2-1-3-5-17/h1-5,8-10,12-14,19H,6-7,11,15-16H2,(H,32,33)
InChIKeyDLTQWNMPEBMPDU-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.33
Rot. Bonds8

About 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 45138630) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID45138630
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cncc(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C26H23F3N2O3/c27-26(28,29)22-8-9-23(20-10-18(11-24(32)33)13-30-14-20)21(12-22)16-31(25(34)19-6-7-19)15-17-4-2-1-3-5-17/h1-5,8-10,12-14,19H,6-7,11,15-16H2,(H,32,33)
InChIKeyDLTQWNMPEBMPDU-UHFFFAOYSA-N
XLogP5.33
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid
CID 45138479
2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid
CID 58565171
ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
CID 70902045
2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
CID 45138482
ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate
CID 143966239
2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid
CID 71222500
ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66605234
2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 70902048
2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
CID 67459166
N-ethyl-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 141371737
2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-b]pyridazin-5-yl]acetic acid
CID 71226099
ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
CID 67212684

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (CID 45138630) is 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is O=C(O)Cc1cncc(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1.
What is the InChIKey of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is DLTQWNMPEBMPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c27-26(28,29)22-8-9-23(20-10-18(11-24(32)33)13-30-14-20)21(12-22)16-31(25(34)19-6-7-19)15-17-4-2-1-3-5-17/h1-5,8-10,12-14,19H,6-7,11,15-16H2,(H,32,33).
What are the key properties of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 468.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 45138630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).