2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid

C23H26ClFN2O4 — CID 151116248

IUPAC2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(CNC(=O)N(c2ccccc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H26ClFN2O4/c24-18-10-11-21(20(25)12-18)27(19-4-2-1-3-5-19)23(30)26-13-16-6-8-17(9-7-16)14-31-15-22(28)29/h1-5,10-12,16-17H,6-9,13-15H2,(H,26,30)(H,28,29)
InChIKeyMRFBDJSBHQXUNS-UHFFFAOYSA-N
MW448.92 g/mol
LogP5.23
Rot. Bonds8

About 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 151116248) has the molecular formula C23H26ClFN2O4 and a molecular weight of 448.92 g/mol. Its IUPAC name is 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID151116248
Molecular FormulaC23H26ClFN2O4
Molecular Weight448.92 g/mol
Exact Mass448.16
IUPAC Name2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(CNC(=O)N(c2ccccc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H26ClFN2O4/c24-18-10-11-21(20(25)12-18)27(19-4-2-1-3-5-19)23(30)26-13-16-6-8-17(9-7-16)14-31-15-22(28)29/h1-5,10-12,16-17H,6-9,13-15H2,(H,26,30)(H,28,29)
InChIKeyMRFBDJSBHQXUNS-UHFFFAOYSA-N
XLogP5.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.92
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid with MolForge

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Related Compounds

sodium;2-[[4-[[(3-fluorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid;hydride
CID 173215030
3-(cyclohexylmethyl)-1-(3-fluorophenyl)-1-phenylurea;2-methoxyacetic acid
CID 143865610
2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate
CID 88876702
2-[[4-[[3-(4-chloro-2-fluorophenyl)-5-methyl-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46235837
potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride
CID 173465986
propyl 2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetate
CID 170655002
2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46833878
2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid
CID 140562491
1-(cyclopropylmethoxy)-3-(2-fluorophenyl)propan-2-one
CID 43799215
5-chloro-2-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 114146514
2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
CID 158975082
5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-fluorobenzamide
CID 60676397

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid (CID 151116248) is 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(CNC(=O)N(c2ccccc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is MRFBDJSBHQXUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O4/c24-18-10-11-21(20(25)12-18)27(19-4-2-1-3-5-19)23(30)26-13-16-6-8-17(9-7-16)14-31-15-22(28)29/h1-5,10-12,16-17H,6-9,13-15H2,(H,26,30)(H,28,29).
What are the key properties of 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 448.92 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 151116248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).