3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

C16H21ClF5N3O3 — CID 120813300

IUPAC3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1OC(F)F.Cl
InChIInChI=1S/C16H20F5N3O3.ClH/c1-26-11-3-2-10(8-12(11)27-15(17)18)14(25)23-9-13(16(19,20)21)24-6-4-22-5-7-24;/h2-3,8,13,15,22H,4-7,9H2,1H3,(H,23,25);1H
InChIKeyNXQSHXBTGZUWFL-UHFFFAOYSA-N
MW433.81 g/mol
LogP2.28
Rot. Bonds7

About 3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (PubChem CID 120813300) has the molecular formula C16H21ClF5N3O3 and a molecular weight of 433.81 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
PubChem CID120813300
Molecular FormulaC16H21ClF5N3O3
Molecular Weight433.81 g/mol
Exact Mass433.12
IUPAC Name3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1OC(F)F.Cl
InChIInChI=1S/C16H20F5N3O3.ClH/c1-26-11-3-2-10(8-12(11)27-15(17)18)14(25)23-9-13(16(19,20)21)24-6-4-22-5-7-24;/h2-3,8,13,15,22H,4-7,9H2,1H3,(H,23,25);1H
InChIKeyNXQSHXBTGZUWFL-UHFFFAOYSA-N
XLogP2.28
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120810936
3-(difluoromethoxy)-4-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391951
4-propanoyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812332
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517
3-(methoxymethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812584
3-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzene-1,3-dicarboxamide
CID 120810745
3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120811919
4-(difluoromethylsulfanyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812560
6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridine-3-carboxamide
CID 120812673
4-(trifluoromethoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811723
4-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813148

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (CID 120813300) is 3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is COc1ccc(C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1OC(F)F.Cl.
What is the InChIKey of 3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The InChIKey is NXQSHXBTGZUWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F5N3O3.ClH/c1-26-11-3-2-10(8-12(11)27-15(17)18)14(25)23-9-13(16(19,20)21)24-6-4-22-5-7-24;/h2-3,8,13,15,22H,4-7,9H2,1H3,(H,23,25);1H.
What are the key properties of 3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 433.81 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 120813300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).