2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride

C26H31ClF2N4O2 — CID 172785637

IUPAC2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride
SMILESCO.Cl.O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCC2
InChIInChI=1S/C25H26F2N4O.CH4O.ClH/c26-21-7-3-18(4-8-21)24(19-5-9-22(27)10-6-19)20-11-14-29(15-12-20)16-17-31-25(32)30-13-1-2-23(30)28-31;1-2;/h3-10H,1-2,11-17H2;2H,1H3;1H
InChIKeyOVVQYAVZLYQSGO-UHFFFAOYSA-N
MW505.01 g/mol
LogP3.90
Rot. Bonds5

About 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride

2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride (PubChem CID 172785637) has the molecular formula C26H31ClF2N4O2 and a molecular weight of 505.01 g/mol. Its IUPAC name is 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride
PubChem CID172785637
Molecular FormulaC26H31ClF2N4O2
Molecular Weight505.01 g/mol
Exact Mass504.21
IUPAC Name2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride
SMILESCO.Cl.O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCC2
InChIInChI=1S/C25H26F2N4O.CH4O.ClH/c26-21-7-3-18(4-8-21)24(19-5-9-22(27)10-6-19)20-11-14-29(15-12-20)16-17-31-25(32)30-13-1-2-23(30)28-31;1-2;/h3-10H,1-2,11-17H2;2H,1H3;1H
InChIKeyOVVQYAVZLYQSGO-UHFFFAOYSA-N
XLogP3.90
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.01
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride?
The IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride (CID 172785637) is 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride.
What is the SMILES notation for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride?
The canonical SMILES for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride is CO.Cl.O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCC2.
What is the InChIKey of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride?
The InChIKey is OVVQYAVZLYQSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O.CH4O.ClH/c26-21-7-3-18(4-8-21)24(19-5-9-22(27)10-6-19)20-11-14-29(15-12-20)16-17-31-25(32)30-13-1-2-23(30)28-31;1-2;/h3-10H,1-2,11-17H2;2H,1H3;1H.
What are the key properties of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride?
2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride has a molecular weight of 505.01 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one;methanol;hydrochloride is sourced from PubChem (CID 172785637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).