7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine

C22H25F3N4S — CID 90281788

IUPAC7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine
SMILESCN1CCN(c2ccc3c(c2)Sc2cc(N4CCCC4)cc(C(F)(F)F)c2N3)CC1
InChIInChI=1S/C22H25F3N4S/c1-27-8-10-29(11-9-27)15-4-5-18-19(13-15)30-20-14-16(28-6-2-3-7-28)12-17(21(20)26-18)22(23,24)25/h4-5,12-14,26H,2-3,6-11H2,1H3
InChIKeyRLMROOXWEPPTOV-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.27
Rot. Bonds2

About 7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine

7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine (PubChem CID 90281788) has the molecular formula C22H25F3N4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine
PubChem CID90281788
Molecular FormulaC22H25F3N4S
Molecular Weight434.53 g/mol
Exact Mass434.18
IUPAC Name7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine
SMILESCN1CCN(c2ccc3c(c2)Sc2cc(N4CCCC4)cc(C(F)(F)F)c2N3)CC1
InChIInChI=1S/C22H25F3N4S/c1-27-8-10-29(11-9-27)15-4-5-18-19(13-15)30-20-14-16(28-6-2-3-7-28)12-17(21(20)26-18)22(23,24)25/h4-5,12-14,26H,2-3,6-11H2,1H3
InChIKeyRLMROOXWEPPTOV-UHFFFAOYSA-N
XLogP5.27
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine (CID 90281788) is 7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine is CN1CCN(c2ccc3c(c2)Sc2cc(N4CCCC4)cc(C(F)(F)F)c2N3)CC1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine?
The InChIKey is RLMROOXWEPPTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4S/c1-27-8-10-29(11-9-27)15-4-5-18-19(13-15)30-20-14-16(28-6-2-3-7-28)12-17(21(20)26-18)22(23,24)25/h4-5,12-14,26H,2-3,6-11H2,1H3.
What are the key properties of 7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine?
7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine has a molecular weight of 434.53 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-3-pyrrolidin-1-yl-1-(trifluoromethyl)-10H-phenothiazine is sourced from PubChem (CID 90281788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).