ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate

C24H25ClFN3O6 — CID 11691917

IUPACethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1=O
InChIInChI=1S/C24H25ClFN3O6/c1-2-34-22(32)24(12-15-3-6-17(26)7-4-15)9-10-29(13-20(24)30)21(31)14-35-19-8-5-16(25)11-18(19)28-23(27)33/h3-8,11H,2,9-10,12-14H2,1H3,(H3,27,28,33)
InChIKeyXQEHAAXADPYTCI-UHFFFAOYSA-N
MW505.93 g/mol
LogP2.94
Rot. Bonds8

About ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate

ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate (PubChem CID 11691917) has the molecular formula C24H25ClFN3O6 and a molecular weight of 505.93 g/mol. Its IUPAC name is ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
PubChem CID11691917
Molecular FormulaC24H25ClFN3O6
Molecular Weight505.93 g/mol
Exact Mass505.14
IUPAC Nameethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1=O
InChIInChI=1S/C24H25ClFN3O6/c1-2-34-22(32)24(12-15-3-6-17(26)7-4-15)9-10-29(13-20(24)30)21(31)14-35-19-8-5-16(25)11-18(19)28-23(27)33/h3-8,11H,2,9-10,12-14H2,1H3,(H3,27,28,33)
InChIKeyXQEHAAXADPYTCI-UHFFFAOYSA-N
XLogP2.94
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate with MolForge

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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-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
[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium
CID 143249178
ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate
CID 143249143
[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
[2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea
CID 141144835
[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea
CID 59393976
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741
methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678117
2-[2-(carbamoylamino)-4-chlorophenoxy]acetamide
CID 141161863
[5-chloro-2-[2-[4-[(4-fluorophenyl)methylidene]piperidin-1-yl]-2-oxoethoxy]phenyl]carbamoylazanium
CID 143249186

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate (CID 11691917) is ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1=O.
What is the InChIKey of ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate?
The InChIKey is XQEHAAXADPYTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O6/c1-2-34-22(32)24(12-15-3-6-17(26)7-4-15)9-10-29(13-20(24)30)21(31)14-35-19-8-5-16(25)11-18(19)28-23(27)33/h3-8,11H,2,9-10,12-14H2,1H3,(H3,27,28,33).
What are the key properties of ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate?
ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate has a molecular weight of 505.93 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 11691917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).