4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid

C11H15F3N2O3 — CID 114490438

IUPAC4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O3/c12-11(13,14)8-3-6-16(7-4-8)10(19)15-5-1-2-9(17)18/h3H,1-2,4-7H2,(H,15,19)(H,17,18)
InChIKeyNTKLFKUOBCDAPU-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.76
Rot. Bonds4

About 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid

4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid (PubChem CID 114490438) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
PubChem CID114490438
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O3/c12-11(13,14)8-3-6-16(7-4-8)10(19)15-5-1-2-9(17)18/h3H,1-2,4-7H2,(H,15,19)(H,17,18)
InChIKeyNTKLFKUOBCDAPU-UHFFFAOYSA-N
XLogP1.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 114490302
5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid
CID 114490404
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid
CID 114490381
(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid
CID 104930400
3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 114411947
5-phenyl-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 122028250
(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 104930405
5-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]hexanoic acid
CID 114460562
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489735
4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022954
4-(5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonylamino)butanoic acid
CID 122023007
4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 120874268

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid (CID 114490438) is 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
The InChIKey is NTKLFKUOBCDAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c12-11(13,14)8-3-6-16(7-4-8)10(19)15-5-1-2-9(17)18/h3H,1-2,4-7H2,(H,15,19)(H,17,18).
What are the key properties of 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid has a molecular weight of 280.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 114490438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).