methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate

C29H29ClFN3O5 — CID 69332906

IUPACmethyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@]2(F)CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(C)c2)cc1
InChIInChI=1S/C29H29ClFN3O5/c1-19-16-20(8-13-24(19)32-28(37)33-25-7-4-3-6-23(25)30)17-26(35)34-15-5-14-29(34,31)18-39-22-11-9-21(10-12-22)27(36)38-2/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3,(H2,32,33,37)/t29-/m1/s1
InChIKeyAQVODNZGACQOJV-GDLZYMKVSA-N
MW554.02 g/mol
LogP5.99
Rot. Bonds8

About methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate

methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate (PubChem CID 69332906) has the molecular formula C29H29ClFN3O5 and a molecular weight of 554.02 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate
PubChem CID69332906
Molecular FormulaC29H29ClFN3O5
Molecular Weight554.02 g/mol
Exact Mass553.18
IUPAC Namemethyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@]2(F)CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(C)c2)cc1
InChIInChI=1S/C29H29ClFN3O5/c1-19-16-20(8-13-24(19)32-28(37)33-25-7-4-3-6-23(25)30)17-26(35)34-15-5-14-29(34,31)18-39-22-11-9-21(10-12-22)27(36)38-2/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3,(H2,32,33,37)/t29-/m1/s1
InChIKeyAQVODNZGACQOJV-GDLZYMKVSA-N
XLogP5.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid
CID 70000116
4-[[2-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoic acid
CID 139939725
methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 69333380
methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate
CID 139939681
methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 69332859
1-(2-chlorophenyl)-3-(4-ethyl-2-methylphenyl)urea
CID 71013489
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
methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 23512296
methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate
CID 125172606

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate (CID 69332906) is methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@@]2(F)CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(C)c2)cc1.
What is the InChIKey of methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is AQVODNZGACQOJV-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29ClFN3O5/c1-19-16-20(8-13-24(19)32-28(37)33-25-7-4-3-6-23(25)30)17-26(35)34-15-5-14-29(34,31)18-39-22-11-9-21(10-12-22)27(36)38-2/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3,(H2,32,33,37)/t29-/m1/s1.
What are the key properties of methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate?
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 554.02 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 69332906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).