[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium

C25H31ClFN4O3+ — CID 143249178

IUPAC[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium
SMILES[NH3+]C(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(Cc2ccc(F)cc2)(CN2CCC2)CC1
InChIInChI=1S/C25H30ClFN4O3/c26-19-4-7-22(21(14-19)29-24(28)33)34-16-23(32)31-12-8-25(9-13-31,17-30-10-1-11-30)15-18-2-5-20(27)6-3-18/h2-7,14H,1,8-13,15-17H2,(H3,28,29,33)/p+1
InChIKeyQNJGFZBUOZGNKC-UHFFFAOYSA-O
MW490.00 g/mol
LogP3.19
Rot. Bonds8

About [2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium

[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium (PubChem CID 143249178) has the molecular formula C25H31ClFN4O3+ and a molecular weight of 490.00 g/mol. Its IUPAC name is [2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium.

Molecular Properties

Compound Name[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium
PubChem CID143249178
Molecular FormulaC25H31ClFN4O3+
Molecular Weight490.00 g/mol
Exact Mass489.21
IUPAC Name[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium
SMILES[NH3+]C(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(Cc2ccc(F)cc2)(CN2CCC2)CC1
InChIInChI=1S/C25H30ClFN4O3/c26-19-4-7-22(21(14-19)29-24(28)33)34-16-23(32)31-12-8-25(9-13-31,17-30-10-1-11-30)15-18-2-5-20(27)6-3-18/h2-7,14H,1,8-13,15-17H2,(H3,28,29,33)/p+1
InChIKeyQNJGFZBUOZGNKC-UHFFFAOYSA-O
XLogP3.19
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]urea
CID 11619284
[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium
CID 143249186
ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate
CID 143249143
ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
CID 11691917
[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
CID 11583426
[3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium
CID 143249185
methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678117
1-[2-[4-chloro-2-(2-cyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 11518121
[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 159011466
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
1-[2-[4-chloro-2-(2-isocyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 58678118
methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678222

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium?
The IUPAC name of [2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium (CID 143249178) is [2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium.
What is the SMILES notation for [2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium?
The canonical SMILES for [2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium is [NH3+]C(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(Cc2ccc(F)cc2)(CN2CCC2)CC1.
What is the InChIKey of [2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium?
The InChIKey is QNJGFZBUOZGNKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30ClFN4O3/c26-19-4-7-22(21(14-19)29-24(28)33)34-16-23(32)31-12-8-25(9-13-31,17-30-10-1-11-30)15-18-2-5-20(27)6-3-18/h2-7,14H,1,8-13,15-17H2,(H3,28,29,33)/p+1.
What are the key properties of [2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium?
[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium has a molecular weight of 490.00 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium is sourced from PubChem (CID 143249178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).