[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride

C26H35Cl2FN4O4 — CID 45275224

IUPAC[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(CCc2ccc(F)cc2)OC(N)=O)CC1.Cl
InChIInChI=1S/C26H34ClFN4O4.ClH/c1-35-24-15-23(29)22(27)14-21(24)25(33)31-16-18-8-11-32(12-9-18)13-10-20(36-26(30)34)7-4-17-2-5-19(28)6-3-17;/h2-3,5-6,14-15,18,20H,4,7-13,16,29H2,1H3,(H2,30,34)(H,31,33);1H
InChIKeyHMRWIADFSYNPHG-UHFFFAOYSA-N
MW557.49 g/mol
LogP4.42
Rot. Bonds11

About [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride

[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride (PubChem CID 45275224) has the molecular formula C26H35Cl2FN4O4 and a molecular weight of 557.49 g/mol. Its IUPAC name is [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride.

Molecular Properties

Compound Name[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride
PubChem CID45275224
Molecular FormulaC26H35Cl2FN4O4
Molecular Weight557.49 g/mol
Exact Mass556.20
IUPAC Name[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(CCc2ccc(F)cc2)OC(N)=O)CC1.Cl
InChIInChI=1S/C26H34ClFN4O4.ClH/c1-35-24-15-23(29)22(27)14-21(24)25(33)31-16-18-8-11-32(12-9-18)13-10-20(36-26(30)34)7-4-17-2-5-19(28)6-3-17;/h2-3,5-6,14-15,18,20H,4,7-13,16,29H2,1H3,(H2,30,34)(H,31,33);1H
InChIKeyHMRWIADFSYNPHG-UHFFFAOYSA-N
XLogP4.42
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 54.42
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

[4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride
CID 45275222
[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride
CID 45274994
4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 67367923
4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid
CID 57271360
CID 59280146
CID 59280146
2-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
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 [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride?
The IUPAC name of [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride (CID 45275224) is [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride.
What is the SMILES notation for [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride?
The canonical SMILES for [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(CCc2ccc(F)cc2)OC(N)=O)CC1.Cl.
What is the InChIKey of [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride?
The InChIKey is HMRWIADFSYNPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN4O4.ClH/c1-35-24-15-23(29)22(27)14-21(24)25(33)31-16-18-8-11-32(12-9-18)13-10-20(36-26(30)34)7-4-17-2-5-19(28)6-3-17;/h2-3,5-6,14-15,18,20H,4,7-13,16,29H2,1H3,(H2,30,34)(H,31,33);1H.
What are the key properties of [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride?
[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride has a molecular weight of 557.49 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride is sourced from PubChem (CID 45275224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).