5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride

C26H23ClF3N3O — CID 87660797

IUPAC5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(CON=C2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C26H22F3N3O.ClH/c27-22-6-2-19(3-7-22)26(20-4-8-23(28)9-5-20)32-13-11-24(12-14-32)31-33-17-18-1-10-25(29)21(15-18)16-30;/h1-10,15,26H,11-14,17H2;1H
InChIKeyYJAKMFVYYVSHBQ-UHFFFAOYSA-N
MW485.94 g/mol
LogP6.16
Rot. Bonds6

About 5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride

5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride (PubChem CID 87660797) has the molecular formula C26H23ClF3N3O and a molecular weight of 485.94 g/mol. Its IUPAC name is 5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride
PubChem CID87660797
Molecular FormulaC26H23ClF3N3O
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(CON=C2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C26H22F3N3O.ClH/c27-22-6-2-19(3-7-22)26(20-4-8-23(28)9-5-20)32-13-11-24(12-14-32)31-33-17-18-1-10-25(29)21(15-18)16-30;/h1-10,15,26H,11-14,17H2;1H
InChIKeyYJAKMFVYYVSHBQ-UHFFFAOYSA-N
XLogP6.16
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyloxy-1-methyl-2,6-diphenyl-piperidin-4-imine
CID 338334
2,6-diphenyl-N-phenylmethoxypiperidin-4-imine
CID 45272107
N-benzyloxy-2,4-bis(3-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-imine
CID 46878909
N-benzyloxy-2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-imine
CID 46878910
N-benzyloxy-3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-imine
CID 46878947
N-benzyloxy-2,4-bis(4-fluorophenyl)-3-methyl-3-azabicyclo[3.3.1]nonan-9-imine
CID 46878993
(2S,6S)-1-allyl-N-benzyloxy-3,3-dimethyl-2,6-diphenyl-piperidin-4-imine
CID 71451465
(2R,3S,6S)-1-allyl-N-benzyloxy-3-methyl-2,6-bis(p-tolyl)piperidin-4-imine
CID 71453286
(2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
CID 71453287
(2R,6S)-1-allyl-N-benzyloxy-2,6-diphenyl-piperidin-4-imine
CID 71458655
(2R,3S,6S)-1-allyl-N-benzyloxy-3-methyl-2,6-diphenyl-piperidin-4-imine
CID 71460471
(2R,3S,6S)-1-allyl-N-benzyloxy-3-ethyl-2,6-diphenyl-piperidin-4-imine
CID 71462184

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride (CID 87660797) is 5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride is Cl.N#Cc1cc(CON=C2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride?
The InChIKey is YJAKMFVYYVSHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O.ClH/c27-22-6-2-19(3-7-22)26(20-4-8-23(28)9-5-20)32-13-11-24(12-14-32)31-33-17-18-1-10-25(29)21(15-18)16-30;/h1-10,15,26H,11-14,17H2;1H.
What are the key properties of 5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride?
5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride has a molecular weight of 485.94 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 87660797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).