(E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile

C22H31F3IN3O — CID 177321512

IUPAC(E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile
SMILESCC1C2CC(C)(I)CCCC2CCN1C(=O)/C(C#N)=C/C1NCCCC1C(F)(F)F
InChIInChI=1S/C22H31F3IN3O/c1-14-17-12-21(2,26)8-3-5-15(17)7-10-29(14)20(30)16(13-27)11-19-18(22(23,24)25)6-4-9-28-19/h11,14-15,17-19,28H,3-10,12H2,1-2H3/b16-11+
InChIKeyRBYWJIUJZAXJTB-LFIBNONCSA-N
MW537.41 g/mol
LogP4.99
Rot. Bonds2

About (E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile

(E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile (PubChem CID 177321512) has the molecular formula C22H31F3IN3O and a molecular weight of 537.41 g/mol. Its IUPAC name is (E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile
PubChem CID177321512
Molecular FormulaC22H31F3IN3O
Molecular Weight537.41 g/mol
Exact Mass537.15
IUPAC Name(E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile
SMILESCC1C2CC(C)(I)CCCC2CCN1C(=O)/C(C#N)=C/C1NCCCC1C(F)(F)F
InChIInChI=1S/C22H31F3IN3O/c1-14-17-12-21(2,26)8-3-5-15(17)7-10-29(14)20(30)16(13-27)11-19-18(22(23,24)25)6-4-9-28-19/h11,14-15,17-19,28H,3-10,12H2,1-2H3/b16-11+
InChIKeyRBYWJIUJZAXJTB-LFIBNONCSA-N
XLogP4.99
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile (CID 177321512) is (E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile is CC1C2CC(C)(I)CCCC2CCN1C(=O)/C(C#N)=C/C1NCCCC1C(F)(F)F.
What is the InChIKey of (E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?
The InChIKey is RBYWJIUJZAXJTB-LFIBNONCSA-N. The full InChI is InChI=1S/C22H31F3IN3O/c1-14-17-12-21(2,26)8-3-5-15(17)7-10-29(14)20(30)16(13-27)11-19-18(22(23,24)25)6-4-9-28-19/h11,14-15,17-19,28H,3-10,12H2,1-2H3/b16-11+.
What are the key properties of (E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?
(E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile has a molecular weight of 537.41 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(8-iodo-1,8-dimethyl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile is sourced from PubChem (CID 177321512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).