N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide

C22H23ClFN3O4 — CID 138610768

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide
SMILESCc1cccc(COCC(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1
InChIInChI=1S/C22H23ClFN3O4/c1-14-3-2-4-15(25-14)8-30-9-19(28)26-21-11-22(12-21,13-21)27-20(29)10-31-16-5-6-17(23)18(24)7-16/h2-7H,8-13H2,1H3,(H,26,28)(H,27,29)
InChIKeyNIQMUROBKAIITL-UHFFFAOYSA-N
MW447.89 g/mol
LogP2.69
Rot. Bonds9

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide (PubChem CID 138610768) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide
PubChem CID138610768
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide
SMILESCc1cccc(COCC(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1
InChIInChI=1S/C22H23ClFN3O4/c1-14-3-2-4-15(25-14)8-30-9-19(28)26-21-11-22(12-21,13-21)27-20(29)10-31-16-5-6-17(23)18(24)7-16/h2-7H,8-13H2,1H3,(H,26,28)(H,27,29)
InChIKeyNIQMUROBKAIITL-UHFFFAOYSA-N
XLogP2.69
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide (CID 138610768) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide is Cc1cccc(COCC(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide?
The InChIKey is NIQMUROBKAIITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c1-14-3-2-4-15(25-14)8-30-9-19(28)26-21-11-22(12-21,13-21)27-20(29)10-31-16-5-6-17(23)18(24)7-16/h2-7H,8-13H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide has a molecular weight of 447.89 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[(6-methyl-2-pyridinyl)methoxy]acetamide is sourced from PubChem (CID 138610768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).