4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine

C16H25ClF3N3O2 — CID 11176564

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(O)CCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H10ClF3N2O2.C6H15N/c11-7-4-6(10(12,13)14)5-16-9(7)15-3-1-2-8(17)18;1-4-7(5-2)6-3/h4-5H,1-3H2,(H,15,16)(H,17,18);4-6H2,1-3H3
InChIKeyMJCZQBBLLXGFNM-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.38
Rot. Bonds8

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine (PubChem CID 11176564) has the molecular formula C16H25ClF3N3O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine
PubChem CID11176564
Molecular FormulaC16H25ClF3N3O2
Molecular Weight383.84 g/mol
Exact Mass383.16
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(O)CCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H10ClF3N2O2.C6H15N/c11-7-4-6(10(12,13)14)5-16-9(7)15-3-1-2-8(17)18;1-4-7(5-2)6-3/h4-5H,1-3H2,(H,15,16)(H,17,18);4-6H2,1-3H3
InChIKeyMJCZQBBLLXGFNM-UHFFFAOYSA-N
XLogP4.38
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.38
H-Bond Donors ≤ 52
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 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine (CID 11176564) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine is CCN(CC)CC.O=C(O)CCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine?
The InChIKey is MJCZQBBLLXGFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2.C6H15N/c11-7-4-6(10(12,13)14)5-16-9(7)15-3-1-2-8(17)18;1-4-7(5-2)6-3/h4-5H,1-3H2,(H,15,16)(H,17,18);4-6H2,1-3H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine has a molecular weight of 383.84 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 11176564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).