[4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride

C25H33Cl2FN4O4 — CID 45275222

IUPAC[4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(Cc2ccc(F)cc2)OC(N)=O)CC1.Cl
InChIInChI=1S/C25H32ClFN4O4.ClH/c1-34-23-14-22(28)21(26)13-20(23)24(32)30-15-17-6-9-31(10-7-17)11-8-19(35-25(29)33)12-16-2-4-18(27)5-3-16;/h2-5,13-14,17,19H,6-12,15,28H2,1H3,(H2,29,33)(H,30,32);1H
InChIKeyLJQNGTRDQMMGDX-UHFFFAOYSA-N
MW543.47 g/mol
LogP4.03
Rot. Bonds10

About [4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride

[4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride (PubChem CID 45275222) has the molecular formula C25H33Cl2FN4O4 and a molecular weight of 543.47 g/mol. Its IUPAC name is [4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride.

Molecular Properties

Compound Name[4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride
PubChem CID45275222
Molecular FormulaC25H33Cl2FN4O4
Molecular Weight543.47 g/mol
Exact Mass542.19
IUPAC Name[4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(Cc2ccc(F)cc2)OC(N)=O)CC1.Cl
InChIInChI=1S/C25H32ClFN4O4.ClH/c1-34-23-14-22(28)21(26)13-20(23)24(32)30-15-17-6-9-31(10-7-17)11-8-19(35-25(29)33)12-16-2-4-18(27)5-3-16;/h2-5,13-14,17,19H,6-12,15,28H2,1H3,(H2,29,33)(H,30,32);1H
InChIKeyLJQNGTRDQMMGDX-UHFFFAOYSA-N
XLogP4.03
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride
CID 45275224
[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride
CID 45274994
4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid
CID 57271360
4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 67367923
2-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
CID 59280146
CID 59280146
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54574047
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
4-amino-5-chloro-N-[[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 45275446
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride?
The IUPAC name of [4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride (CID 45275222) is [4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride.
What is the SMILES notation for [4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride?
The canonical SMILES for [4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(Cc2ccc(F)cc2)OC(N)=O)CC1.Cl.
What is the InChIKey of [4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride?
The InChIKey is LJQNGTRDQMMGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN4O4.ClH/c1-34-23-14-22(28)21(26)13-20(23)24(32)30-15-17-6-9-31(10-7-17)11-8-19(35-25(29)33)12-16-2-4-18(27)5-3-16;/h2-5,13-14,17,19H,6-12,15,28H2,1H3,(H2,29,33)(H,30,32);1H.
What are the key properties of [4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride?
[4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride has a molecular weight of 543.47 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride is sourced from PubChem (CID 45275222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).