[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate

C24H29ClFN3O3 — CID 132530361

IUPAC[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29ClFN3O3/c25-20-7-5-19(6-8-20)24(32-23(31)28-14-13-27)11-16-29(17-12-24)15-1-2-22(30)18-3-9-21(26)10-4-18/h3-10H,1-2,11-17,27H2,(H,28,31)
InChIKeyPESQYEBJCRMLIV-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.12
Rot. Bonds9

About [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate

[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate (PubChem CID 132530361) has the molecular formula C24H29ClFN3O3 and a molecular weight of 461.97 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate
PubChem CID132530361
Molecular FormulaC24H29ClFN3O3
Molecular Weight461.97 g/mol
Exact Mass461.19
IUPAC Name[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29ClFN3O3/c25-20-7-5-19(6-8-20)24(32-23(31)28-14-13-27)11-16-29(17-12-24)15-1-2-22(30)18-3-9-21(26)10-4-18/h3-10H,1-2,11-17,27H2,(H,28,31)
InChIKeyPESQYEBJCRMLIV-UHFFFAOYSA-N
XLogP4.12
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
CID 118709159
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate
CID 118709162
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride
CID 171380006
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] 3-[1-[10-[4-[3-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy-3-oxopropyl]triazol-1-yl]decyl]triazol-4-yl]propanoate
CID 118709177
4-[3-(4-chlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11200115
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
CID 71317191
4-[4-(2,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155545179
[1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
CID 71133973

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate?
The IUPAC name of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate (CID 132530361) is [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate.
What is the SMILES notation for [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate?
The canonical SMILES for [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate is NCCNC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate?
The InChIKey is PESQYEBJCRMLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O3/c25-20-7-5-19(6-8-20)24(32-23(31)28-14-13-27)11-16-29(17-12-24)15-1-2-22(30)18-3-9-21(26)10-4-18/h3-10H,1-2,11-17,27H2,(H,28,31).
What are the key properties of [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate?
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate has a molecular weight of 461.97 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 132530361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).