5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid

C21H22Cl2FN3O4 — CID 142811298

IUPAC5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid
SMILESO=C(NCc1ccc(F)c(C(=O)O)c1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C21H22Cl2FN3O4/c22-17-3-1-14(8-18(17)23)11-27-5-6-31-15(12-27)10-26-21(30)25-9-13-2-4-19(24)16(7-13)20(28)29/h1-4,7-8,15H,5-6,9-12H2,(H,28,29)(H2,25,26,30)/t15-/m0/s1
InChIKeyWJYKGGKYMHEUTL-HNNXBMFYSA-N
MW470.33 g/mol
LogP3.53
Rot. Bonds7

About 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid

5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid (PubChem CID 142811298) has the molecular formula C21H22Cl2FN3O4 and a molecular weight of 470.33 g/mol. Its IUPAC name is 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid
PubChem CID142811298
Molecular FormulaC21H22Cl2FN3O4
Molecular Weight470.33 g/mol
Exact Mass469.10
IUPAC Name5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid
SMILESO=C(NCc1ccc(F)c(C(=O)O)c1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C21H22Cl2FN3O4/c22-17-3-1-14(8-18(17)23)11-27-5-6-31-15(12-27)10-26-21(30)25-9-13-2-4-19(24)16(7-13)20(28)29/h1-4,7-8,15H,5-6,9-12H2,(H,28,29)(H2,25,26,30)/t15-/m0/s1
InChIKeyWJYKGGKYMHEUTL-HNNXBMFYSA-N
XLogP3.53
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid with MolForge

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Related Compounds

3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid
CID 10237967
1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-prop-2-enylurea
CID 10109024
1-[(4-chlorophenyl)methyl]-3-[[4-[(3-iodophenyl)methyl]morpholin-2-yl]methyl]urea
CID 10278623
1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate
CID 69068169
1-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea
CID 10272298
1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea
CID 10433446
1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(hydrazinecarbonyl)furan-2-yl]methyl]urea;hydrochloride
CID 69059363
3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide
CID 10195075
1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea
CID 69058634
4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylpiperidine-1-carboxamide
CID 10174267
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethoxy]benzoic acid
CID 68964587
1-[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]-N-methylmethanamine;ethane
CID 143608551

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid (CID 142811298) is 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid is O=C(NCc1ccc(F)c(C(=O)O)c1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.
What is the InChIKey of 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid?
The InChIKey is WJYKGGKYMHEUTL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O4/c22-17-3-1-14(8-18(17)23)11-27-5-6-31-15(12-27)10-26-21(30)25-9-13-2-4-19(24)16(7-13)20(28)29/h1-4,7-8,15H,5-6,9-12H2,(H,28,29)(H2,25,26,30)/t15-/m0/s1.
What are the key properties of 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid?
5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid has a molecular weight of 470.33 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 142811298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).