3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide

C21H18F3N3O2 — CID 67291373

IUPAC3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)C=Cc1ccc2ccccc2n1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H18F3N3O2/c1-14(18-10-9-17(12-25-18)29-13-21(22,23)24)26-20(28)11-8-16-7-6-15-4-2-3-5-19(15)27-16/h2-12,14H,13H2,1H3,(H,26,28)/t14-/m1/s1
InChIKeyDHUAWPVYYLIHQJ-CQSZACIVSA-N
MW401.39 g/mol
LogP4.46
Rot. Bonds6

About 3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide

3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide (PubChem CID 67291373) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide
PubChem CID67291373
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)C=Cc1ccc2ccccc2n1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H18F3N3O2/c1-14(18-10-9-17(12-25-18)29-13-21(22,23)24)26-20(28)11-8-16-7-6-15-4-2-3-5-19(15)27-16/h2-12,14H,13H2,1H3,(H,26,28)/t14-/m1/s1
InChIKeyDHUAWPVYYLIHQJ-CQSZACIVSA-N
XLogP4.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide?
The IUPAC name of 3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide (CID 67291373) is 3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide?
The canonical SMILES for 3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide is C[C@@H](NC(=O)C=Cc1ccc2ccccc2n1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide?
The InChIKey is DHUAWPVYYLIHQJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-14(18-10-9-17(12-25-18)29-13-21(22,23)24)26-20(28)11-8-16-7-6-15-4-2-3-5-19(15)27-16/h2-12,14H,13H2,1H3,(H,26,28)/t14-/m1/s1.
What are the key properties of 3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide?
3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide has a molecular weight of 401.39 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide is sourced from PubChem (CID 67291373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).