N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride

C25H34Cl2F3N3O — CID 69252298

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride
SMILESCC(C)CN(CCCOc1cccc(N2CCNCC2)c1)Cc1cccc(C(F)(F)F)c1Cl.Cl
InChIInChI=1S/C25H33ClF3N3O.ClH/c1-19(2)17-31(18-20-6-3-9-23(24(20)26)25(27,28)29)12-5-15-33-22-8-4-7-21(16-22)32-13-10-30-11-14-32;/h3-4,6-9,16,19,30H,5,10-15,17-18H2,1-2H3;1H
InChIKeyOJAANJWDKASRHO-UHFFFAOYSA-N
MW520.47 g/mol
LogP6.12
Rot. Bonds10

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride (PubChem CID 69252298) has the molecular formula C25H34Cl2F3N3O and a molecular weight of 520.47 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride
PubChem CID69252298
Molecular FormulaC25H34Cl2F3N3O
Molecular Weight520.47 g/mol
Exact Mass519.20
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride
SMILESCC(C)CN(CCCOc1cccc(N2CCNCC2)c1)Cc1cccc(C(F)(F)F)c1Cl.Cl
InChIInChI=1S/C25H33ClF3N3O.ClH/c1-19(2)17-31(18-20-6-3-9-23(24(20)26)25(27,28)29)12-5-15-33-22-8-4-7-21(16-22)32-13-10-30-11-14-32;/h3-4,6-9,16,19,30H,5,10-15,17-18H2,1-2H3;1H
InChIKeyOJAANJWDKASRHO-UHFFFAOYSA-N
XLogP6.12
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride (CID 69252298) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride is CC(C)CN(CCCOc1cccc(N2CCNCC2)c1)Cc1cccc(C(F)(F)F)c1Cl.Cl.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride?
The InChIKey is OJAANJWDKASRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF3N3O.ClH/c1-19(2)17-31(18-20-6-3-9-23(24(20)26)25(27,28)29)12-5-15-33-22-8-4-7-21(16-22)32-13-10-30-11-14-32;/h3-4,6-9,16,19,30H,5,10-15,17-18H2,1-2H3;1H.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride has a molecular weight of 520.47 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 69252298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).