heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate

C31H41F3N2O4S — CID 154418587

IUPACheptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate
SMILESCCCCCC(C)OC(=O)OCCOC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C31H41F3N2O4S/c1-3-4-5-9-23(2)40-30(37)39-21-20-38-25-14-18-35(19-15-25)16-8-17-36-26-10-6-7-11-28(26)41-29-13-12-24(22-27(29)36)31(32,33)34/h6-7,10-13,22-23,25H,3-5,8-9,14-21H2,1-2H3
InChIKeyZCEJOWPKPKDKTQ-UHFFFAOYSA-N
MW594.74 g/mol
LogP8.30
Rot. Bonds13

About heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate

heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate (PubChem CID 154418587) has the molecular formula C31H41F3N2O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate.

Molecular Properties

Compound Nameheptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate
PubChem CID154418587
Molecular FormulaC31H41F3N2O4S
Molecular Weight594.74 g/mol
Exact Mass594.27
IUPAC Nameheptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate
SMILESCCCCCC(C)OC(=O)OCCOC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C31H41F3N2O4S/c1-3-4-5-9-23(2)40-30(37)39-21-20-38-25-14-18-35(19-15-25)16-8-17-36-26-10-6-7-11-28(26)41-29-13-12-24(22-27(29)36)31(32,33)34/h6-7,10-13,22-23,25H,3-5,8-9,14-21H2,1-2H3
InChIKeyZCEJOWPKPKDKTQ-UHFFFAOYSA-N
XLogP8.30
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate?
The IUPAC name of heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate (CID 154418587) is heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate.
What is the SMILES notation for heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate?
The canonical SMILES for heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate is CCCCCC(C)OC(=O)OCCOC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate?
The InChIKey is ZCEJOWPKPKDKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N2O4S/c1-3-4-5-9-23(2)40-30(37)39-21-20-38-25-14-18-35(19-15-25)16-8-17-36-26-10-6-7-11-28(26)41-29-13-12-24(22-27(29)36)31(32,33)34/h6-7,10-13,22-23,25H,3-5,8-9,14-21H2,1-2H3.
What are the key properties of heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate?
heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate has a molecular weight of 594.74 g/mol, XLogP of 8.30, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl carbonate is sourced from PubChem (CID 154418587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).