2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C27H30F2N4O — CID 15105345

IUPAC2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCCCC2
InChIInChI=1S/C27H30F2N4O/c28-23-9-5-20(6-10-23)26(21-7-11-24(29)12-8-21)22-13-16-31(17-14-22)18-19-33-27(34)32-15-3-1-2-4-25(32)30-33/h5-12H,1-4,13-19H2
InChIKeyFEOLPJRZFJQEMX-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.65
Rot. Bonds5

About 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 15105345) has the molecular formula C27H30F2N4O and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID15105345
Molecular FormulaC27H30F2N4O
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCCCC2
InChIInChI=1S/C27H30F2N4O/c28-23-9-5-20(6-10-23)26(21-7-11-24(29)12-8-21)22-13-16-31(17-14-22)18-19-33-27(34)32-15-3-1-2-4-25(32)30-33/h5-12H,1-4,13-19H2
InChIKeyFEOLPJRZFJQEMX-UHFFFAOYSA-N
XLogP4.65
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

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Related Compounds

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
CID 15105343
2-[2-[4-[Bis(4-fluorophenyl)methylene]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a1pyridin-3(2H)-one
CID 15105344
2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one
CID 15105347
2-[2-[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 15105349
2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 15105350
2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 15105351
2-(4-Fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile
CID 15105355
4-ethyl-5-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}methyl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50958156
4-Benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one
CID 15295124
4-Benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one
CID 15295128
2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 70366791
4-[(4,4-Difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
CID 167496081

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 15105345) is 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCCCC2.
What is the InChIKey of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is FEOLPJRZFJQEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O/c28-23-9-5-20(6-10-23)26(21-7-11-24(29)12-8-21)22-13-16-31(17-14-22)18-19-33-27(34)32-15-3-1-2-4-25(32)30-33/h5-12H,1-4,13-19H2.
What are the key properties of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 464.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 15105345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).