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

C12H17F3N2O3 — CID 114490450

IUPAC2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3/c1-8(2)17(7-10(18)19)11(20)16-5-3-9(4-6-16)12(13,14)15/h3,8H,4-7H2,1-2H3,(H,18,19)
InChIKeyLPTZGSCBNJHTTN-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.10
Rot. Bonds3

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

2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid (PubChem CID 114490450) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
PubChem CID114490450
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3/c1-8(2)17(7-10(18)19)11(20)16-5-3-9(4-6-16)12(13,14)15/h3,8H,4-7H2,1-2H3,(H,18,19)
InChIKeyLPTZGSCBNJHTTN-UHFFFAOYSA-N
XLogP2.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxyethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
CID 114490470
2-[prop-2-enyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
CID 114490421
N-ethyl-N-methyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114489749
2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid
CID 114490393
2-[3,6-dihydro-2H-pyridine-1-carbonyl(propan-2-yl)amino]acetic acid
CID 114411684
5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid
CID 114490404
(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid
CID 104930400
(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 104930405
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489735
3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
CID 114490462
2-amino-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489854
6-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 114489843

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid (CID 114490450) is 2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid is CC(C)N(CC(=O)O)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid?
The InChIKey is LPTZGSCBNJHTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-8(2)17(7-10(18)19)11(20)16-5-3-9(4-6-16)12(13,14)15/h3,8H,4-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid?
2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid has a molecular weight of 294.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 114490450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).