[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium

C21H22ClFN3O3+ — CID 143249186

IUPAC[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium
SMILES[NH3+]C(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(=Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21ClFN3O3/c22-16-3-6-19(18(12-16)25-21(24)28)29-13-20(27)26-9-7-15(8-10-26)11-14-1-4-17(23)5-2-14/h1-6,11-12H,7-10,13H2,(H3,24,25,28)/p+1
InChIKeyVHQREGSPJQJTER-UHFFFAOYSA-O
MW418.88 g/mol
LogP3.34
Rot. Bonds5

About [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium

[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium (PubChem CID 143249186) has the molecular formula C21H22ClFN3O3+ and a molecular weight of 418.88 g/mol. Its IUPAC name is [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium.

Molecular Properties

Compound Name[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium
PubChem CID143249186
Molecular FormulaC21H22ClFN3O3+
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium
SMILES[NH3+]C(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(=Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21ClFN3O3/c22-16-3-6-19(18(12-16)25-21(24)28)29-13-20(27)26-9-7-15(8-10-26)11-14-1-4-17(23)5-2-14/h1-6,11-12H,7-10,13H2,(H3,24,25,28)/p+1
InChIKeyVHQREGSPJQJTER-UHFFFAOYSA-O
XLogP3.34
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium
CID 143249178
[2-[2-[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]urea
CID 11619284
[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
CID 11583426
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
5-chloro-2-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethoxy]benzamide
CID 24598922
1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 58678174
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-fluorobenzamide
CID 30473788
N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide
CID 58946895
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 69367903
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium?
The IUPAC name of [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium (CID 143249186) is [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium.
What is the SMILES notation for [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium?
The canonical SMILES for [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium is [NH3+]C(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(=Cc2ccc(F)cc2)CC1.
What is the InChIKey of [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium?
The InChIKey is VHQREGSPJQJTER-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClFN3O3/c22-16-3-6-19(18(12-16)25-21(24)28)29-13-20(27)26-9-7-15(8-10-26)11-14-1-4-17(23)5-2-14/h1-6,11-12H,7-10,13H2,(H3,24,25,28)/p+1.
What are the key properties of [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium?
[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium has a molecular weight of 418.88 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium is sourced from PubChem (CID 143249186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).