3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C13H14F3N3O — CID 154034463

IUPAC3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESNC(=O)C=Cc1ccc(C(F)(F)F)nc1N1CCCC1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-5-3-9(4-6-11(17)20)12(18-10)19-7-1-2-8-19/h3-6H,1-2,7-8H2,(H2,17,20)
InChIKeyXXBJUSKUBTWAQZ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.20
Rot. Bonds3

About 3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 154034463) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID154034463
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESNC(=O)C=Cc1ccc(C(F)(F)F)nc1N1CCCC1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-5-3-9(4-6-11(17)20)12(18-10)19-7-1-2-8-19/h3-6H,1-2,7-8H2,(H2,17,20)
InChIKeyXXBJUSKUBTWAQZ-UHFFFAOYSA-N
XLogP2.20
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-yl-6-(trifluoromethyl)pyridine-3-carbaldehyde
CID 11482301
3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68786202
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
CID 68511816
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
CID 42629727
2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877717
2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876505
(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 59598130
(E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87571993
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995984
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 70828247
3,5-dimethyl-1-[3-[(E)-prop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperazine
CID 142253714
(E)-3-(2-chloro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 170877760

Frequently Asked Questions

What is the IUPAC name of 3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of 3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 154034463) is 3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for 3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for 3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is NC(=O)C=Cc1ccc(C(F)(F)F)nc1N1CCCC1.
What is the InChIKey of 3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is XXBJUSKUBTWAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)10-5-3-9(4-6-11(17)20)12(18-10)19-7-1-2-8-19/h3-6H,1-2,7-8H2,(H2,17,20).
What are the key properties of 3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 285.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 154034463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).