tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene

C29H40F3N3O3S — CID 153351332

IUPACtert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene
SMILESC=C.CC.CC(C)(C)OC(=O)N1CCN(CC(O)CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C25H30F3N3O3S.C2H6.C2H4/c1-24(2,3)34-23(33)30-12-10-29(11-13-30)15-18(32)16-31-19-6-4-5-7-21(19)35-22-9-8-17(14-20(22)31)25(26,27)28;2*1-2/h4-9,14,18,32H,10-13,15-16H2,1-3H3;1-2H3;1-2H2
InChIKeyPMKBMMXOTOGJTF-UHFFFAOYSA-N
MW567.72 g/mol
LogP7.05
Rot. Bonds4

About tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene

tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene (PubChem CID 153351332) has the molecular formula C29H40F3N3O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene.

Molecular Properties

Compound Nametert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene
PubChem CID153351332
Molecular FormulaC29H40F3N3O3S
Molecular Weight567.72 g/mol
Exact Mass567.27
IUPAC Nametert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene
SMILESC=C.CC.CC(C)(C)OC(=O)N1CCN(CC(O)CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C25H30F3N3O3S.C2H6.C2H4/c1-24(2,3)34-23(33)30-12-10-29(11-13-30)15-18(32)16-31-19-6-4-5-7-21(19)35-22-9-8-17(14-20(22)31)25(26,27)28;2*1-2/h4-9,14,18,32H,10-13,15-16H2,1-3H3;1-2H3;1-2H2
InChIKeyPMKBMMXOTOGJTF-UHFFFAOYSA-N
XLogP7.05
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 170107034
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6737214
10-[3-(4-cyclopropylpiperazin-1-yl)-2-methylpropyl]-2-(trifluoromethyl)phenothiazine
CID 154302343
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
CID 6431810
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate
CID 68982973
tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178149636
tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate
CID 70077895
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene?
The IUPAC name of tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene (CID 153351332) is tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene.
What is the SMILES notation for tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene?
The canonical SMILES for tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene is C=C.CC.CC(C)(C)OC(=O)N1CCN(CC(O)CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene?
The InChIKey is PMKBMMXOTOGJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3S.C2H6.C2H4/c1-24(2,3)34-23(33)30-12-10-29(11-13-30)15-18(32)16-31-19-6-4-5-7-21(19)35-22-9-8-17(14-20(22)31)25(26,27)28;2*1-2/h4-9,14,18,32H,10-13,15-16H2,1-3H3;1-2H3;1-2H2.
What are the key properties of tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene?
tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene has a molecular weight of 567.72 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-hydroxy-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1-carboxylate;ethane;ethene is sourced from PubChem (CID 153351332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).