methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate

C29H28Cl2FN3O6 — CID 139939681

IUPACmethyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCN2CCCC2(F)C(=O)Cc2ccc(NC(=O)Nc3c(Cl)cccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C29H28Cl2FN3O6/c1-39-24-15-18(7-12-23(24)33-28(38)34-26-21(30)5-3-6-22(26)31)16-25(36)29(32)13-4-14-35(29)17-41-20-10-8-19(9-11-20)27(37)40-2/h3,5-12,15H,4,13-14,16-17H2,1-2H3,(H2,33,34,38)
InChIKeyGOMRFHCLEMDRPL-UHFFFAOYSA-N
MW604.46 g/mol
LogP6.34
Rot. Bonds10

About methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate

methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate (PubChem CID 139939681) has the molecular formula C29H28Cl2FN3O6 and a molecular weight of 604.46 g/mol. Its IUPAC name is methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate
PubChem CID139939681
Molecular FormulaC29H28Cl2FN3O6
Molecular Weight604.46 g/mol
Exact Mass603.13
IUPAC Namemethyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCN2CCCC2(F)C(=O)Cc2ccc(NC(=O)Nc3c(Cl)cccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C29H28Cl2FN3O6/c1-39-24-15-18(7-12-23(24)33-28(38)34-26-21(30)5-3-6-22(26)31)16-25(36)29(32)13-4-14-35(29)17-41-20-10-8-19(9-11-20)27(37)40-2/h3,5-12,15H,4,13-14,16-17H2,1-2H3,(H2,33,34,38)
InChIKeyGOMRFHCLEMDRPL-UHFFFAOYSA-N
XLogP6.34
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.46
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
CID 142036366
4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid
CID 139939725
methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 69332859
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 23512296
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate
CID 69332906
methyl 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-phenylpyrrolidin-2-yl]methoxy]benzoate
CID 23511850
methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate
CID 20737844
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid
CID 20738273
methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate
CID 23512299
4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid
CID 70000116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate (CID 139939681) is methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate is COC(=O)c1ccc(OCN2CCCC2(F)C(=O)Cc2ccc(NC(=O)Nc3c(Cl)cccc3Cl)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate?
The InChIKey is GOMRFHCLEMDRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O6/c1-39-24-15-18(7-12-23(24)33-28(38)34-26-21(30)5-3-6-22(26)31)16-25(36)29(32)13-4-14-35(29)17-41-20-10-8-19(9-11-20)27(37)40-2/h3,5-12,15H,4,13-14,16-17H2,1-2H3,(H2,33,34,38).
What are the key properties of methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate?
methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate has a molecular weight of 604.46 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate is sourced from PubChem (CID 139939681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).