4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine

C26H29ClFN5 — CID 70136875

IUPAC4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine
SMILESCC(CF)c1nc(N=Cc2ccc(Cl)cc2)nc(NC(CCCc2ccccc2)C2CC2)n1
InChIInChI=1S/C26H29ClFN5/c1-18(16-28)24-31-25(29-17-20-10-14-22(27)15-11-20)33-26(32-24)30-23(21-12-13-21)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-15,17-18,21,23H,5,8-9,12-13,16H2,1H3,(H,30,31,32,33)
InChIKeyBBKFLWXAHFTEBO-UHFFFAOYSA-N
MW466.00 g/mol
LogP6.56
Rot. Bonds11

About 4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine

4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine (PubChem CID 70136875) has the molecular formula C26H29ClFN5 and a molecular weight of 466.00 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine
PubChem CID70136875
Molecular FormulaC26H29ClFN5
Molecular Weight466.00 g/mol
Exact Mass465.21
IUPAC Name4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine
SMILESCC(CF)c1nc(N=Cc2ccc(Cl)cc2)nc(NC(CCCc2ccccc2)C2CC2)n1
InChIInChI=1S/C26H29ClFN5/c1-18(16-28)24-31-25(29-17-20-10-14-22(27)15-11-20)33-26(32-24)30-23(21-12-13-21)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-15,17-18,21,23H,5,8-9,12-13,16H2,1H3,(H,30,31,32,33)
InChIKeyBBKFLWXAHFTEBO-UHFFFAOYSA-N
XLogP6.56
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.00
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine (CID 70136875) is 4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine is CC(CF)c1nc(N=Cc2ccc(Cl)cc2)nc(NC(CCCc2ccccc2)C2CC2)n1.
What is the InChIKey of 4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine?
The InChIKey is BBKFLWXAHFTEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5/c1-18(16-28)24-31-25(29-17-20-10-14-22(27)15-11-20)33-26(32-24)30-23(21-12-13-21)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-15,17-18,21,23H,5,8-9,12-13,16H2,1H3,(H,30,31,32,33).
What are the key properties of 4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine?
4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine has a molecular weight of 466.00 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylideneamino]-N-(1-cyclopropyl-4-phenylbutyl)-6-(1-fluoropropan-2-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 70136875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).