4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride

C21H22ClF2N7 — CID 91962248

IUPAC4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCl.Fc1ccc(Nc2nc(NN=Cc3ccccc3F)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H21F2N7.ClH/c22-16-8-10-17(11-9-16)25-19-26-20(28-21(27-19)30-12-4-1-5-13-30)29-24-14-15-6-2-3-7-18(15)23;/h2-3,6-11,14H,1,4-5,12-13H2,(H2,25,26,27,28,29);1H
InChIKeyLDUXHDAHQPKFMZ-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.75
Rot. Bonds6

About 4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride

4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 91962248) has the molecular formula C21H22ClF2N7 and a molecular weight of 445.91 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID91962248
Molecular FormulaC21H22ClF2N7
Molecular Weight445.91 g/mol
Exact Mass445.16
IUPAC Name4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCl.Fc1ccc(Nc2nc(NN=Cc3ccccc3F)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H21F2N7.ClH/c22-16-8-10-17(11-9-16)25-19-26-20(28-21(27-19)30-12-4-1-5-13-30)29-24-14-15-6-2-3-7-18(15)23;/h2-3,6-11,14H,1,4-5,12-13H2,(H2,25,26,27,28,29);1H
InChIKeyLDUXHDAHQPKFMZ-UHFFFAOYSA-N
XLogP4.75
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 2852361
4-N-(4-fluorophenyl)-2-N-[(E)-(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5334866
4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 126467803
2-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 171150801
2-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 163332898
4-N-phenyl-6-piperidin-1-yl-2-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 5187463
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 163330789
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6323143
2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 73449375
2-[(E)-[[4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 169487947
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3107517

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 91962248) is 4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride is Cl.Fc1ccc(Nc2nc(NN=Cc3ccccc3F)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is LDUXHDAHQPKFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7.ClH/c22-16-8-10-17(11-9-16)25-19-26-20(28-21(27-19)30-12-4-1-5-13-30)29-24-14-15-6-2-3-7-18(15)23;/h2-3,6-11,14H,1,4-5,12-13H2,(H2,25,26,27,28,29);1H.
What are the key properties of 4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 445.91 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 91962248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).