N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide

C20H20ClFN2O4 — CID 168859691

IUPACN-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCc1occc1C(NC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C12CC(C1)C2
InChIInChI=1S/C20H20ClFN2O4/c1-11-14(4-5-27-11)18(24-19(26)20-7-12(8-20)9-20)23-17(25)10-28-13-2-3-15(21)16(22)6-13/h2-6,12,18H,7-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyDECGFVCFWZVIKC-UHFFFAOYSA-N
MW406.84 g/mol
LogP3.49
Rot. Bonds7

About N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 168859691) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID168859691
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC NameN-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCc1occc1C(NC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C12CC(C1)C2
InChIInChI=1S/C20H20ClFN2O4/c1-11-14(4-5-27-11)18(24-19(26)20-7-12(8-20)9-20)23-17(25)10-28-13-2-3-15(21)16(22)6-13/h2-6,12,18H,7-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyDECGFVCFWZVIKC-UHFFFAOYSA-N
XLogP3.49
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 168859699
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012476
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012825
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]cyclobutane-1-carboxamide
CID 170085595
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 168859691) is N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is Cc1occc1C(NC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C12CC(C1)C2.
What is the InChIKey of N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is DECGFVCFWZVIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c1-11-14(4-5-27-11)18(24-19(26)20-7-12(8-20)9-20)23-17(25)10-28-13-2-3-15(21)16(22)6-13/h2-6,12,18H,7-10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 406.84 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 168859691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).