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

C21H29F3IN3O — CID 177321863

IUPAC(E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile
SMILESCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C1NCCCC1C(F)(F)F
InChIInChI=1S/C21H29F3IN3O/c1-13-17-11-16(25)5-2-4-14(17)7-9-28(13)20(29)15(12-26)10-19-18(21(22,23)24)6-3-8-27-19/h10,13-14,16-19,27H,2-9,11H2,1H3/b15-10+
InChIKeyCZQXMOPVZSLSAV-XNTDXEJSSA-N
MW523.38 g/mol
LogP4.60
Rot. Bonds2

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

(E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile (PubChem CID 177321863) has the molecular formula C21H29F3IN3O and a molecular weight of 523.38 g/mol. Its IUPAC name is (E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile
PubChem CID177321863
Molecular FormulaC21H29F3IN3O
Molecular Weight523.38 g/mol
Exact Mass523.13
IUPAC Name(E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile
SMILESCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C1NCCCC1C(F)(F)F
InChIInChI=1S/C21H29F3IN3O/c1-13-17-11-16(25)5-2-4-14(17)7-9-28(13)20(29)15(12-26)10-19-18(21(22,23)24)6-3-8-27-19/h10,13-14,16-19,27H,2-9,11H2,1H3/b15-10+
InChIKeyCZQXMOPVZSLSAV-XNTDXEJSSA-N
XLogP4.60
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 54.60
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-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile (CID 177321863) is (E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile is CC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C1NCCCC1C(F)(F)F.
What is the InChIKey of (E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?
The InChIKey is CZQXMOPVZSLSAV-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H29F3IN3O/c1-13-17-11-16(25)5-2-4-14(17)7-9-28(13)20(29)15(12-26)10-19-18(21(22,23)24)6-3-8-27-19/h10,13-14,16-19,27H,2-9,11H2,1H3/b15-10+.
What are the key properties of (E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile?
(E)-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile has a molecular weight of 523.38 g/mol, XLogP of 4.60, 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-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-3-[3-(trifluoromethyl)piperidin-2-yl]prop-2-enenitrile is sourced from PubChem (CID 177321863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).