N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride

C17H25Cl2F2N3O4 — CID 90485169

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride
SMILESCl.O=C(CN1CCN(CCOCCO)CC1)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C17H24ClF2N3O4.ClH/c18-17(19,20)27-15-3-1-14(2-4-15)21-16(25)13-23-7-5-22(6-8-23)9-11-26-12-10-24;/h1-4,24H,5-13H2,(H,21,25);1H
InChIKeyRFCXCOVGEZQARR-UHFFFAOYSA-N
MW444.31 g/mol
LogP1.84
Rot. Bonds10

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride (PubChem CID 90485169) has the molecular formula C17H25Cl2F2N3O4 and a molecular weight of 444.31 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride
PubChem CID90485169
Molecular FormulaC17H25Cl2F2N3O4
Molecular Weight444.31 g/mol
Exact Mass443.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride
SMILESCl.O=C(CN1CCN(CCOCCO)CC1)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C17H24ClF2N3O4.ClH/c18-17(19,20)27-15-3-1-14(2-4-15)21-16(25)13-23-7-5-22(6-8-23)9-11-26-12-10-24;/h1-4,24H,5-13H2,(H,21,25);1H
InChIKeyRFCXCOVGEZQARR-UHFFFAOYSA-N
XLogP1.84
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60567807
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804725
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164788
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43017485
3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide
CID 22109362
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 9259187
2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7516305
N-(4-ethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]acetamide
CID 9259318

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride (CID 90485169) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride is Cl.O=C(CN1CCN(CCOCCO)CC1)Nc1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride?
The InChIKey is RFCXCOVGEZQARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClF2N3O4.ClH/c18-17(19,20)27-15-3-1-14(2-4-15)21-16(25)13-23-7-5-22(6-8-23)9-11-26-12-10-24;/h1-4,24H,5-13H2,(H,21,25);1H.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride has a molecular weight of 444.31 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 90485169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).