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

C28H26Cl2FN3O5 — CID 23512299

IUPACmethyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2CC(F)CN2C(=O)Cc2ccc(NC(=O)Nc3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C28H26Cl2FN3O5/c1-38-27(36)18-7-11-22(12-8-18)39-16-21-14-19(31)15-34(21)25(35)13-17-5-9-20(10-6-17)32-28(37)33-26-23(29)3-2-4-24(26)30/h2-12,19,21H,13-16H2,1H3,(H2,32,33,37)
InChIKeyLRADWOAZTNGDLC-UHFFFAOYSA-N
MW574.44 g/mol
LogP5.98
Rot. Bonds8

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

methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate (PubChem CID 23512299) has the molecular formula C28H26Cl2FN3O5 and a molecular weight of 574.44 g/mol. Its IUPAC name is methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate
PubChem CID23512299
Molecular FormulaC28H26Cl2FN3O5
Molecular Weight574.44 g/mol
Exact Mass573.12
IUPAC Namemethyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2CC(F)CN2C(=O)Cc2ccc(NC(=O)Nc3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C28H26Cl2FN3O5/c1-38-27(36)18-7-11-22(12-8-18)39-16-21-14-19(31)15-34(21)25(35)13-17-5-9-20(10-6-17)32-28(37)33-26-23(29)3-2-4-24(26)30/h2-12,19,21H,13-16H2,1H3,(H2,32,33,37)
InChIKeyLRADWOAZTNGDLC-UHFFFAOYSA-N
XLogP5.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.44
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate with MolForge

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Related Compounds

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate
CID 58778662
4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
CID 44587965
4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 159277020
4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23647828
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 58778812
methyl 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-phenylpyrrolidin-2-yl]methoxy]benzoate
CID 23511850
methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate
CID 69333190
4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid
CID 158844985
methyl 4-[[(2-chloro-6-fluorophenyl)carbamoylamino]methyl]benzoate
CID 108896675
methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate
CID 139939681
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate (CID 23512299) is methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2CC(F)CN2C(=O)Cc2ccc(NC(=O)Nc3c(Cl)cccc3Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is LRADWOAZTNGDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN3O5/c1-38-27(36)18-7-11-22(12-8-18)39-16-21-14-19(31)15-34(21)25(35)13-17-5-9-20(10-6-17)32-28(37)33-26-23(29)3-2-4-24(26)30/h2-12,19,21H,13-16H2,1H3,(H2,32,33,37).
What are the key properties of methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate?
methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 574.44 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 23512299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).