4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C29H27F4N3O6 — CID 23647823

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H27F4N3O6/c1-41-25-12-17(6-11-24(25)35-28(40)34-23-5-3-2-4-22(23)29(31,32)33)13-26(37)36-15-19(30)14-20(36)16-42-21-9-7-18(8-10-21)27(38)39/h2-12,19-20H,13-16H2,1H3,(H,38,39)(H2,34,35,40)/t19-,20-/m0/s1
InChIKeyNLJJQBFMCWFYIW-PMACEKPBSA-N
MW589.54 g/mol
LogP5.62
Rot. Bonds9

About 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23647823) has the molecular formula C29H27F4N3O6 and a molecular weight of 589.54 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID23647823
Molecular FormulaC29H27F4N3O6
Molecular Weight589.54 g/mol
Exact Mass589.18
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H27F4N3O6/c1-41-25-12-17(6-11-24(25)35-28(40)34-23-5-3-2-4-22(23)29(31,32)33)13-26(37)36-15-19(30)14-20(36)16-42-21-9-7-18(8-10-21)27(38)39/h2-12,19-20H,13-16H2,1H3,(H,38,39)(H2,34,35,40)/t19-,20-/m0/s1
InChIKeyNLJJQBFMCWFYIW-PMACEKPBSA-N
XLogP5.62
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 23647823) is 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is NLJJQBFMCWFYIW-PMACEKPBSA-N. The full InChI is InChI=1S/C29H27F4N3O6/c1-41-25-12-17(6-11-24(25)35-28(40)34-23-5-3-2-4-22(23)29(31,32)33)13-26(37)36-15-19(30)14-20(36)16-42-21-9-7-18(8-10-21)27(38)39/h2-12,19-20H,13-16H2,1H3,(H,38,39)(H2,34,35,40)/t19-,20-/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 589.54 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23647823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).