(2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate

C27H25F3N2O5S — CID 174348775

IUPAC(2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate
SMILESCOc1ccc2c(c1CN)Sc1c(ccc(OC)c1C(Cc1ccccc1)C(=O)OC(=O)C(F)(F)F)N2C
InChIInChI=1S/C27H25F3N2O5S/c1-32-18-9-11-20(35-2)17(14-31)23(18)38-24-19(32)10-12-21(36-3)22(24)16(13-15-7-5-4-6-8-15)25(33)37-26(34)27(28,29)30/h4-12,16H,13-14,31H2,1-3H3
InChIKeyAIPSIVNIRRPGPC-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.35
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate

(2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate (PubChem CID 174348775) has the molecular formula C27H25F3N2O5S and a molecular weight of 546.57 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate
PubChem CID174348775
Molecular FormulaC27H25F3N2O5S
Molecular Weight546.57 g/mol
Exact Mass546.14
IUPAC Name(2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate
SMILESCOc1ccc2c(c1CN)Sc1c(ccc(OC)c1C(Cc1ccccc1)C(=O)OC(=O)C(F)(F)F)N2C
InChIInChI=1S/C27H25F3N2O5S/c1-32-18-9-11-20(35-2)17(14-31)23(18)38-24-19(32)10-12-21(36-3)22(24)16(13-15-7-5-4-6-8-15)25(33)37-26(34)27(28,29)30/h4-12,16H,13-14,31H2,1-3H3
InChIKeyAIPSIVNIRRPGPC-UHFFFAOYSA-N
XLogP5.35
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate (CID 174348775) is (2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate is COc1ccc2c(c1CN)Sc1c(ccc(OC)c1C(Cc1ccccc1)C(=O)OC(=O)C(F)(F)F)N2C.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate?
The InChIKey is AIPSIVNIRRPGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O5S/c1-32-18-9-11-20(35-2)17(14-31)23(18)38-24-19(32)10-12-21(36-3)22(24)16(13-15-7-5-4-6-8-15)25(33)37-26(34)27(28,29)30/h4-12,16H,13-14,31H2,1-3H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate?
(2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate has a molecular weight of 546.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 174348775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).