3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol

C24H22F3N3O — CID 173112942

IUPAC3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol
SMILESOc1cccc(C#Cc2ccc(N3CCN(C4=C(C(F)(F)F)CCC=C4)CC3)nc2)c1
InChIInChI=1S/C24H22F3N3O/c25-24(26,27)21-6-1-2-7-22(21)29-12-14-30(15-13-29)23-11-10-19(17-28-23)9-8-18-4-3-5-20(31)16-18/h2-5,7,10-11,16-17,31H,1,6,12-15H2
InChIKeyQPWPSFRPAGDPLZ-UHFFFAOYSA-N
MW425.45 g/mol
LogP4.48
Rot. Bonds2

About 3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol

3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol (PubChem CID 173112942) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol.

Molecular Properties

Compound Name3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol
PubChem CID173112942
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol
SMILESOc1cccc(C#Cc2ccc(N3CCN(C4=C(C(F)(F)F)CCC=C4)CC3)nc2)c1
InChIInChI=1S/C24H22F3N3O/c25-24(26,27)21-6-1-2-7-22(21)29-12-14-30(15-13-29)23-11-10-19(17-28-23)9-8-18-4-3-5-20(31)16-18/h2-5,7,10-11,16-17,31H,1,6,12-15H2
InChIKeyQPWPSFRPAGDPLZ-UHFFFAOYSA-N
XLogP4.48
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol?
The IUPAC name of 3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol (CID 173112942) is 3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol.
What is the SMILES notation for 3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol?
The canonical SMILES for 3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol is Oc1cccc(C#Cc2ccc(N3CCN(C4=C(C(F)(F)F)CCC=C4)CC3)nc2)c1.
What is the InChIKey of 3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol?
The InChIKey is QPWPSFRPAGDPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O/c25-24(26,27)21-6-1-2-7-22(21)29-12-14-30(15-13-29)23-11-10-19(17-28-23)9-8-18-4-3-5-20(31)16-18/h2-5,7,10-11,16-17,31H,1,6,12-15H2.
What are the key properties of 3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol?
3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol has a molecular weight of 425.45 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[4-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-pyridinyl]ethynyl]phenol is sourced from PubChem (CID 173112942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).