tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate

C27H33F3N4O2S — CID 67463501

IUPACtert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate
SMILESCN1CCN(c2cc3c(c(C(F)(F)F)c2)N(C(=O)OC(C)(C)C)c2ccc(N4CCCC4)cc2S3)CC1
InChIInChI=1S/C27H33F3N4O2S/c1-26(2,3)36-25(35)34-21-8-7-18(32-9-5-6-10-32)16-22(21)37-23-17-19(33-13-11-31(4)12-14-33)15-20(24(23)34)27(28,29)30/h7-8,15-17H,5-6,9-14H2,1-4H3
InChIKeyMHLVMOCTWHFKEG-UHFFFAOYSA-N
MW534.65 g/mol
LogP6.60
Rot. Bonds2

About tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate

tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate (PubChem CID 67463501) has the molecular formula C27H33F3N4O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate
PubChem CID67463501
Molecular FormulaC27H33F3N4O2S
Molecular Weight534.65 g/mol
Exact Mass534.23
IUPAC Nametert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate
SMILESCN1CCN(c2cc3c(c(C(F)(F)F)c2)N(C(=O)OC(C)(C)C)c2ccc(N4CCCC4)cc2S3)CC1
InChIInChI=1S/C27H33F3N4O2S/c1-26(2,3)36-25(35)34-21-8-7-18(32-9-5-6-10-32)16-22(21)37-23-17-19(33-13-11-31(4)12-14-33)15-20(24(23)34)27(28,29)30/h7-8,15-17H,5-6,9-14H2,1-4H3
InChIKeyMHLVMOCTWHFKEG-UHFFFAOYSA-N
XLogP6.60
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate?
The IUPAC name of tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate (CID 67463501) is tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate is CN1CCN(c2cc3c(c(C(F)(F)F)c2)N(C(=O)OC(C)(C)C)c2ccc(N4CCCC4)cc2S3)CC1.
What is the InChIKey of tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate?
The InChIKey is MHLVMOCTWHFKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2S/c1-26(2,3)36-25(35)34-21-8-7-18(32-9-5-6-10-32)16-22(21)37-23-17-19(33-13-11-31(4)12-14-33)15-20(24(23)34)27(28,29)30/h7-8,15-17H,5-6,9-14H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate?
tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate has a molecular weight of 534.65 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylpiperazin-1-yl)-7-pyrrolidin-1-yl-1-(trifluoromethyl)phenothiazine-10-carboxylate is sourced from PubChem (CID 67463501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).