N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride

C22H27Cl2F6N3 — CID 131882712

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride
SMILESCN1CCN(CCCN(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1.Cl.Cl
InChIInChI=1S/C22H25F6N3.2ClH/c1-29-11-13-30(14-12-29)9-4-10-31(19-7-2-5-17(15-19)21(23,24)25)20-8-3-6-18(16-20)22(26,27)28;;/h2-3,5-8,15-16H,4,9-14H2,1H3;2*1H
InChIKeyVPVUFJAGTYFIJX-UHFFFAOYSA-N
MW518.37 g/mol
LogP6.34
Rot. Bonds6

About N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride

N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride (PubChem CID 131882712) has the molecular formula C22H27Cl2F6N3 and a molecular weight of 518.37 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride
PubChem CID131882712
Molecular FormulaC22H27Cl2F6N3
Molecular Weight518.37 g/mol
Exact Mass517.15
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride
SMILESCN1CCN(CCCN(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1.Cl.Cl
InChIInChI=1S/C22H25F6N3.2ClH/c1-29-11-13-30(14-12-29)9-4-10-31(19-7-2-5-17(15-19)21(23,24)25)20-8-3-6-18(16-20)22(26,27)28;;/h2-3,5-8,15-16H,4,9-14H2,1H3;2*1H
InChIKeyVPVUFJAGTYFIJX-UHFFFAOYSA-N
XLogP6.34
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride (CID 131882712) is N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride is CN1CCN(CCCN(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CC1.Cl.Cl.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride?
The InChIKey is VPVUFJAGTYFIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N3.2ClH/c1-29-11-13-30(14-12-29)9-4-10-31(19-7-2-5-17(15-19)21(23,24)25)20-8-3-6-18(16-20)22(26,27)28;;/h2-3,5-8,15-16H,4,9-14H2,1H3;2*1H.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride?
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride has a molecular weight of 518.37 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline;dihydrochloride is sourced from PubChem (CID 131882712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).