1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide

C21H23F3N4OS — CID 139346587

IUPAC1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide
SMILESNCCN1CCCC(C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1
InChIInChI=1S/C21H23F3N4OS/c22-21(23,24)14-10-16(27-20(29)13-4-3-8-28(12-13)9-7-25)19-18(11-14)30-17-6-2-1-5-15(17)26-19/h1-2,5-6,10-11,13,26H,3-4,7-9,12,25H2,(H,27,29)
InChIKeyZJPVBSNHWAXPDI-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.52
Rot. Bonds4

About 1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide

1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide (PubChem CID 139346587) has the molecular formula C21H23F3N4OS and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide
PubChem CID139346587
Molecular FormulaC21H23F3N4OS
Molecular Weight436.50 g/mol
Exact Mass436.15
IUPAC Name1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide
SMILESNCCN1CCCC(C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1
InChIInChI=1S/C21H23F3N4OS/c22-21(23,24)14-10-16(27-20(29)13-4-3-8-28(12-13)9-7-25)19-18(11-14)30-17-6-2-1-5-15(17)26-19/h1-2,5-6,10-11,13,26H,3-4,7-9,12,25H2,(H,27,29)
InChIKeyZJPVBSNHWAXPDI-UHFFFAOYSA-N
XLogP4.52
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide (CID 139346587) is 1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide is NCCN1CCCC(C(=O)Nc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1.
What is the InChIKey of 1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide?
The InChIKey is ZJPVBSNHWAXPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4OS/c22-21(23,24)14-10-16(27-20(29)13-4-3-8-28(12-13)9-7-25)19-18(11-14)30-17-6-2-1-5-15(17)26-19/h1-2,5-6,10-11,13,26H,3-4,7-9,12,25H2,(H,27,29).
What are the key properties of 1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide?
1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[3-(trifluoromethyl)-10H-phenothiazin-1-yl]piperidine-3-carboxamide is sourced from PubChem (CID 139346587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).