3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide

C22H21Cl2FN2O3 — CID 138736170

IUPAC3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESC[C@@H](NC(=O)C12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2)c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2FN2O3/c1-13(14-2-4-15(23)5-3-14)26-20(29)21-10-22(11-21,12-21)27-19(28)9-30-16-6-7-17(24)18(25)8-16/h2-8,13H,9-12H2,1H3,(H,26,29)(H,27,28)/t13-,21?,22?/m1/s1
InChIKeyRGDPMSDRKGUEPZ-ZOEHTXHGSA-N
MW451.33 g/mol
LogP4.43
Rot. Bonds7

About 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 138736170) has the molecular formula C22H21Cl2FN2O3 and a molecular weight of 451.33 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID138736170
Molecular FormulaC22H21Cl2FN2O3
Molecular Weight451.33 g/mol
Exact Mass450.09
IUPAC Name3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESC[C@@H](NC(=O)C12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2)c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2FN2O3/c1-13(14-2-4-15(23)5-3-14)26-20(29)21-10-22(11-21,12-21)27-19(28)9-30-16-6-7-17(24)18(25)8-16/h2-8,13H,9-12H2,1H3,(H,26,29)(H,27,28)/t13-,21?,22?/m1/s1
InChIKeyRGDPMSDRKGUEPZ-ZOEHTXHGSA-N
XLogP4.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 138736170) is 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide is C[C@@H](NC(=O)C12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is RGDPMSDRKGUEPZ-ZOEHTXHGSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O3/c1-13(14-2-4-15(23)5-3-14)26-20(29)21-10-22(11-21,12-21)27-19(28)9-30-16-6-7-17(24)18(25)8-16/h2-8,13H,9-12H2,1H3,(H,26,29)(H,27,28)/t13-,21?,22?/m1/s1.
What are the key properties of 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 451.33 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 138736170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).