N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide

C12H17F3N4O — CID 82331534

IUPACN-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(N)cnc1NCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N4O/c1-8-6-9(16)7-19-10(8)17-4-2-3-5-18-11(20)12(13,14)15/h6-7H,2-5,16H2,1H3,(H,17,19)(H,18,20)
InChIKeyRJZLAVQSBCJWGM-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.84
Rot. Bonds6

About N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide

N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide (PubChem CID 82331534) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide
PubChem CID82331534
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC NameN-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(N)cnc1NCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N4O/c1-8-6-9(16)7-19-10(8)17-4-2-3-5-18-11(20)12(13,14)15/h6-7H,2-5,16H2,1H3,(H,17,19)(H,18,20)
InChIKeyRJZLAVQSBCJWGM-UHFFFAOYSA-N
XLogP1.84
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
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-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide (CID 82331534) is N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide is Cc1cc(N)cnc1NCCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide?
The InChIKey is RJZLAVQSBCJWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-8-6-9(16)7-19-10(8)17-4-2-3-5-18-11(20)12(13,14)15/h6-7H,2-5,16H2,1H3,(H,17,19)(H,18,20).
What are the key properties of N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide?
N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 290.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-amino-3-methyl-2-pyridinyl)amino]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 82331534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).