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

C29H27F4N3O6 — CID 139939726

IUPAC4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)[C@@H]2CCCN2[C@H](F)Oc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H27F4N3O6/c1-41-25-16-17(8-13-22(25)35-28(40)34-21-6-3-2-5-20(21)29(31,32)33)15-24(37)23-7-4-14-36(23)27(30)42-19-11-9-18(10-12-19)26(38)39/h2-3,5-6,8-13,16,23,27H,4,7,14-15H2,1H3,(H,38,39)(H2,34,35,40)/t23-,27-/m0/s1
InChIKeyHYIJXTVRWUZWLY-HOFKKMOUSA-N
MW589.54 g/mol
LogP5.96
Rot. Bonds10

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

4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid (PubChem CID 139939726) has the molecular formula C29H27F4N3O6 and a molecular weight of 589.54 g/mol. Its IUPAC name is 4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
PubChem CID139939726
Molecular FormulaC29H27F4N3O6
Molecular Weight589.54 g/mol
Exact Mass589.18
IUPAC Name4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)[C@@H]2CCCN2[C@H](F)Oc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H27F4N3O6/c1-41-25-16-17(8-13-22(25)35-28(40)34-21-6-3-2-5-20(21)29(31,32)33)15-24(37)23-7-4-14-36(23)27(30)42-19-11-9-18(10-12-19)26(38)39/h2-3,5-6,8-13,16,23,27H,4,7,14-15H2,1H3,(H,38,39)(H2,34,35,40)/t23-,27-/m0/s1
InChIKeyHYIJXTVRWUZWLY-HOFKKMOUSA-N
XLogP5.96
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 23512067
4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
CID 142036366
methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 23512296
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid
CID 23512499
4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 20738315
4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512165
4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23647828
4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid
CID 23512113
methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 69332859
2-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 668862
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110754577

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid?
The IUPAC name of 4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid (CID 139939726) is 4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid is COc1cc(CC(=O)[C@@H]2CCCN2[C@H](F)Oc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid?
The InChIKey is HYIJXTVRWUZWLY-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H27F4N3O6/c1-41-25-16-17(8-13-22(25)35-28(40)34-21-6-3-2-5-20(21)29(31,32)33)15-24(37)23-7-4-14-36(23)27(30)42-19-11-9-18(10-12-19)26(38)39/h2-3,5-6,8-13,16,23,27H,4,7,14-15H2,1H3,(H,38,39)(H2,34,35,40)/t23-,27-/m0/s1.
What are the key properties of 4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid?
4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid has a molecular weight of 589.54 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid is sourced from PubChem (CID 139939726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).