N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide

C19H20F6N2O — CID 71895462

IUPACN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN2CCCCC12
InChIInChI=1S/C19H20F6N2O/c20-18(21,22)13-9-12(10-14(11-13)19(23,24)25)4-5-17(28)26-15-6-8-27-7-2-1-3-16(15)27/h4-5,9-11,15-16H,1-3,6-8H2,(H,26,28)
InChIKeyFSBSGBLKRUJPFI-UHFFFAOYSA-N
MW406.37 g/mol
LogP4.48
Rot. Bonds3

About N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 71895462) has the molecular formula C19H20F6N2O and a molecular weight of 406.37 g/mol. Its IUPAC name is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID71895462
Molecular FormulaC19H20F6N2O
Molecular Weight406.37 g/mol
Exact Mass406.15
IUPAC NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN2CCCCC12
InChIInChI=1S/C19H20F6N2O/c20-18(21,22)13-9-12(10-14(11-13)19(23,24)25)4-5-17(28)26-15-6-8-27-7-2-1-3-16(15)27/h4-5,9-11,15-16H,1-3,6-8H2,(H,26,28)
InChIKeyFSBSGBLKRUJPFI-UHFFFAOYSA-N
XLogP4.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
CID 75362671
(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide
CID 138380557
N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 162976381
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)prop-2-enamide
CID 43698480
2,6-dimethyl-N-[(2R)-2-pyrrolidin-1-ylcyclopentyl]-4-(trifluoromethyl)benzamide
CID 162560127
(E)-N-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6219909
2-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 58062892
(E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide
CID 87587208
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide
CID 44525796
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56520802
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 51000590

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide (CID 71895462) is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN2CCCCC12.
What is the InChIKey of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is FSBSGBLKRUJPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N2O/c20-18(21,22)13-9-12(10-14(11-13)19(23,24)25)4-5-17(28)26-15-6-8-27-7-2-1-3-16(15)27/h4-5,9-11,15-16H,1-3,6-8H2,(H,26,28).
What are the key properties of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide?
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 406.37 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 71895462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).