4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid

C29H27F6NO5 — CID 6511131

IUPAC4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid
SMILESFC(F)(F)c1ccc2cc(C3(C4CCNCC4)CCCO3)c3ccc(C(F)(F)F)cc3c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H23F6NO.C4H4O4/c26-24(27,28)17-3-2-15-12-22(23(8-1-11-33-23)16-6-9-32-10-7-16)19-5-4-18(25(29,30)31)14-21(19)20(15)13-17;5-3(6)1-2-4(7)8/h2-5,12-14,16,32H,1,6-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWXTYOSNGMOWBLB-WLHGVMLRSA-N
MW583.53 g/mol
LogP6.75
Rot. Bonds4

About 4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid

4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid (PubChem CID 6511131) has the molecular formula C29H27F6NO5 and a molecular weight of 583.53 g/mol. Its IUPAC name is 4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid
PubChem CID6511131
Molecular FormulaC29H27F6NO5
Molecular Weight583.53 g/mol
Exact Mass583.18
IUPAC Name4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid
SMILESFC(F)(F)c1ccc2cc(C3(C4CCNCC4)CCCO3)c3ccc(C(F)(F)F)cc3c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H23F6NO.C4H4O4/c26-24(27,28)17-3-2-15-12-22(23(8-1-11-33-23)16-6-9-32-10-7-16)19-5-4-18(25(29,30)31)14-21(19)20(15)13-17;5-3(6)1-2-4(7)8/h2-5,12-14,16,32H,1,6-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWXTYOSNGMOWBLB-WLHGVMLRSA-N
XLogP6.75
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid?
The IUPAC name of 4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid (CID 6511131) is 4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid?
The canonical SMILES for 4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid is FC(F)(F)c1ccc2cc(C3(C4CCNCC4)CCCO3)c3ccc(C(F)(F)F)cc3c2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid?
The InChIKey is WXTYOSNGMOWBLB-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H23F6NO.C4H4O4/c26-24(27,28)17-3-2-15-12-22(23(8-1-11-33-23)16-6-9-32-10-7-16)19-5-4-18(25(29,30)31)14-21(19)20(15)13-17;5-3(6)1-2-4(7)8/h2-5,12-14,16,32H,1,6-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid?
4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid has a molecular weight of 583.53 g/mol, XLogP of 6.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,6-bis(trifluoromethyl)phenanthren-9-yl]oxolan-2-yl]piperidine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6511131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).