N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine

C26H32ClFN4 — CID 25177702

IUPACN'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine
SMILESCc1cc(Cl)cnc1CN(CCCCN)Cc1ncccc1C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C26H32ClFN4/c1-19-15-21(27)16-31-24(19)17-32(14-5-4-12-29)18-25-23(7-6-13-30-25)26(2,3)20-8-10-22(28)11-9-20/h6-11,13,15-16H,4-5,12,14,17-18,29H2,1-3H3
InChIKeyWNVOIVCDRYERSE-UHFFFAOYSA-N
MW455.02 g/mol
LogP5.64
Rot. Bonds10

About N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine

N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine (PubChem CID 25177702) has the molecular formula C26H32ClFN4 and a molecular weight of 455.02 g/mol. Its IUPAC name is N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine
PubChem CID25177702
Molecular FormulaC26H32ClFN4
Molecular Weight455.02 g/mol
Exact Mass454.23
IUPAC NameN'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine
SMILESCc1cc(Cl)cnc1CN(CCCCN)Cc1ncccc1C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C26H32ClFN4/c1-19-15-21(27)16-31-24(19)17-32(14-5-4-12-29)18-25-23(7-6-13-30-25)26(2,3)20-8-10-22(28)11-9-20/h6-11,13,15-16H,4-5,12,14,17-18,29H2,1-3H3
InChIKeyWNVOIVCDRYERSE-UHFFFAOYSA-N
XLogP5.64
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine?
The IUPAC name of N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine (CID 25177702) is N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine is Cc1cc(Cl)cnc1CN(CCCCN)Cc1ncccc1C(C)(C)c1ccc(F)cc1.
What is the InChIKey of N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine?
The InChIKey is WNVOIVCDRYERSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4/c1-19-15-21(27)16-31-24(19)17-32(14-5-4-12-29)18-25-23(7-6-13-30-25)26(2,3)20-8-10-22(28)11-9-20/h6-11,13,15-16H,4-5,12,14,17-18,29H2,1-3H3.
What are the key properties of N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine?
N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine has a molecular weight of 455.02 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N'-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 25177702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).