1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride

C26H34ClF3N4S — CID 169427042

IUPAC1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride
SMILESCC1CCN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCN(CCN)CC4)c2C3)C1.Cl
InChIInChI=1S/C26H33F3N4S.ClH/c1-17-4-10-33(16-17)21-3-2-18-12-22-23(31-20-5-8-32(9-6-20)11-7-30)13-19(26(27,28)29)14-25(22)34-24(18)15-21;/h2-3,13-15,17,20,31H,4-12,16,30H2,1H3;1H
InChIKeyFVWKVFUDJDWQPI-UHFFFAOYSA-N
MW527.10 g/mol
LogP5.86
Rot. Bonds5

About 1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride

1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride (PubChem CID 169427042) has the molecular formula C26H34ClF3N4S and a molecular weight of 527.10 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride
PubChem CID169427042
Molecular FormulaC26H34ClF3N4S
Molecular Weight527.10 g/mol
Exact Mass526.21
IUPAC Name1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride
SMILESCC1CCN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCN(CCN)CC4)c2C3)C1.Cl
InChIInChI=1S/C26H33F3N4S.ClH/c1-17-4-10-33(16-17)21-3-2-18-12-22-23(31-20-5-8-32(9-6-20)11-7-30)13-19(26(27,28)29)14-25(22)34-24(18)15-21;/h2-3,13-15,17,20,31H,4-12,16,30H2,1H3;1H
InChIKeyFVWKVFUDJDWQPI-UHFFFAOYSA-N
XLogP5.86
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.10
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine
CID 153032172
N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
CID 139346560
4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 160903060
N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
CID 139346721
N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine
CID 159040671
N'-[2-[4-[[6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]-N-methyl-N'-[2-(methylamino)ethyl]ethane-1,2-diamine
CID 159875843
N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine
CID 161336311
1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N,7-N-diethyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine;hydrochloride
CID 139346606
1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine
CID 139346547
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride
CID 157194540
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 55144195

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride?
The IUPAC name of 1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride (CID 169427042) is 1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride is CC1CCN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCN(CCN)CC4)c2C3)C1.Cl.
What is the InChIKey of 1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride?
The InChIKey is FVWKVFUDJDWQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4S.ClH/c1-17-4-10-33(16-17)21-3-2-18-12-22-23(31-20-5-8-32(9-6-20)11-7-30)13-19(26(27,28)29)14-25(22)34-24(18)15-21;/h2-3,13-15,17,20,31H,4-12,16,30H2,1H3;1H.
What are the key properties of 1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride?
1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride has a molecular weight of 527.10 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 169427042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).