N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride

C27H37ClF3N5S — CID 139346560

IUPACN-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
SMILESCC1CC(C)CN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCN(CCN)CC4)c2N3)C1.Cl
InChIInChI=1S/C27H36F3N5S.ClH/c1-17-11-18(2)16-35(15-17)21-3-4-22-24(14-21)36-25-13-19(27(28,29)30)12-23(26(25)33-22)32-20-5-8-34(9-6-20)10-7-31;/h3-4,12-14,17-18,20,32-33H,5-11,15-16,31H2,1-2H3;1H
InChIKeyKJYOXZYWGFLMKH-UHFFFAOYSA-N
MW556.14 g/mol
LogP6.65
Rot. Bonds5

About N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride

N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride (PubChem CID 139346560) has the molecular formula C27H37ClF3N5S and a molecular weight of 556.14 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
PubChem CID139346560
Molecular FormulaC27H37ClF3N5S
Molecular Weight556.14 g/mol
Exact Mass555.24
IUPAC NameN-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
SMILESCC1CC(C)CN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCN(CCN)CC4)c2N3)C1.Cl
InChIInChI=1S/C27H36F3N5S.ClH/c1-17-11-18(2)16-35(15-17)21-3-4-22-24(14-21)36-25-13-19(27(28,29)30)12-23(26(25)33-22)32-20-5-8-34(9-6-20)10-7-31;/h3-4,12-14,17-18,20,32-33H,5-11,15-16,31H2,1-2H3;1H
InChIKeyKJYOXZYWGFLMKH-UHFFFAOYSA-N
XLogP6.65
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.14
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride?
The IUPAC name of N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride (CID 139346560) is N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride.
What is the SMILES notation for N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride?
The canonical SMILES for N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride is CC1CC(C)CN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCN(CCN)CC4)c2N3)C1.Cl.
What is the InChIKey of N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride?
The InChIKey is KJYOXZYWGFLMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5S.ClH/c1-17-11-18(2)16-35(15-17)21-3-4-22-24(14-21)36-25-13-19(27(28,29)30)12-23(26(25)33-22)32-20-5-8-34(9-6-20)10-7-31;/h3-4,12-14,17-18,20,32-33H,5-11,15-16,31H2,1-2H3;1H.
What are the key properties of N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride?
N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride has a molecular weight of 556.14 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride is sourced from PubChem (CID 139346560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).