4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid

C19H20ClFN2O3 — CID 122022306

IUPAC4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid
SMILESCN(C(=O)NCCCC(=O)O)C(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClFN2O3/c1-23(19(26)22-12-2-3-17(24)25)18(13-4-8-15(20)9-5-13)14-6-10-16(21)11-7-14/h4-11,18H,2-3,12H2,1H3,(H,22,26)(H,24,25)
InChIKeySCZWJJLWIRPGJN-UHFFFAOYSA-N
MW378.83 g/mol
LogP4.07
Rot. Bonds7

About 4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid

4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid (PubChem CID 122022306) has the molecular formula C19H20ClFN2O3 and a molecular weight of 378.83 g/mol. Its IUPAC name is 4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid
PubChem CID122022306
Molecular FormulaC19H20ClFN2O3
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC Name4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid
SMILESCN(C(=O)NCCCC(=O)O)C(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClFN2O3/c1-23(19(26)22-12-2-3-17(24)25)18(13-4-8-15(20)9-5-13)14-6-10-16(21)11-7-14/h4-11,18H,2-3,12H2,1H3,(H,22,26)(H,24,25)
InChIKeySCZWJJLWIRPGJN-UHFFFAOYSA-N
XLogP4.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid
CID 122022508
4-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120513410
4-[[(3R)-3-(4-fluorophenyl)butanoyl]amino]butanoic acid
CID 99849251
3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
CID 113221619
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea
CID 86999446
4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid
CID 10183727
4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
CID 122014118
6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid
CID 60952600
7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid
CID 119227583
N-[bis(4-fluorophenyl)methyl]-N-methylacetamide
CID 22660932
4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 104553040
3-[[2-chloro-2-(4-fluorophenyl)ethyl]-methylamino]propanoic acid
CID 82214526

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid (CID 122022306) is 4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid is CN(C(=O)NCCCC(=O)O)C(c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid?
The InChIKey is SCZWJJLWIRPGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3/c1-23(19(26)22-12-2-3-17(24)25)18(13-4-8-15(20)9-5-13)14-6-10-16(21)11-7-14/h4-11,18H,2-3,12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid?
4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid has a molecular weight of 378.83 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).