1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol

C27H36F3N3O4S — CID 139561277

IUPAC1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol
SMILESCOCCOCCOCCN1CCN(CC(O)CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C27H36F3N3O4S/c1-35-14-15-37-17-16-36-13-12-31-8-10-32(11-9-31)19-22(34)20-33-23-4-2-3-5-25(23)38-26-7-6-21(18-24(26)33)27(28,29)30/h2-7,18,22,34H,8-17,19-20H2,1H3
InChIKeyZHAOADIQODKLHZ-UHFFFAOYSA-N
MW555.66 g/mol
LogP3.97
Rot. Bonds13

About 1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol

1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol (PubChem CID 139561277) has the molecular formula C27H36F3N3O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is 1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol
PubChem CID139561277
Molecular FormulaC27H36F3N3O4S
Molecular Weight555.66 g/mol
Exact Mass555.24
IUPAC Name1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol
SMILESCOCCOCCOCCN1CCN(CC(O)CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C27H36F3N3O4S/c1-35-14-15-37-17-16-36-13-12-31-8-10-32(11-9-31)19-22(34)20-33-23-4-2-3-5-25(23)38-26-7-6-21(18-24(26)33)27(28,29)30/h2-7,18,22,34H,8-17,19-20H2,1H3
InChIKeyZHAOADIQODKLHZ-UHFFFAOYSA-N
XLogP3.97
TPSA57.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol?
The IUPAC name of 1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol (CID 139561277) is 1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol?
The canonical SMILES for 1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol is COCCOCCOCCN1CCN(CC(O)CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol?
The InChIKey is ZHAOADIQODKLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O4S/c1-35-14-15-37-17-16-36-13-12-31-8-10-32(11-9-31)19-22(34)20-33-23-4-2-3-5-25(23)38-26-7-6-21(18-24(26)33)27(28,29)30/h2-7,18,22,34H,8-17,19-20H2,1H3.
What are the key properties of 1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol?
1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol has a molecular weight of 555.66 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-2-ol is sourced from PubChem (CID 139561277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).