tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate

C19H25F4NO3 — CID 142164373

IUPACtert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate
SMILESC=C(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)/C(F)=C(\C=C/C)C(F)(F)F
InChIInChI=1S/C19H25F4NO3/c1-6-7-14(19(21,22)23)15(20)12(2)16(25)13-8-10-24(11-9-13)17(26)27-18(3,4)5/h6-7,13H,2,8-11H2,1,3-5H3/b7-6-,15-14-
InChIKeyULMHNAUZMIPFAN-HXDWTSBLSA-N
MW391.41 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate

tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate (PubChem CID 142164373) has the molecular formula C19H25F4NO3 and a molecular weight of 391.41 g/mol. Its IUPAC name is tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate
PubChem CID142164373
Molecular FormulaC19H25F4NO3
Molecular Weight391.41 g/mol
Exact Mass391.18
IUPAC Nametert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate
SMILESC=C(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)/C(F)=C(\C=C/C)C(F)(F)F
InChIInChI=1S/C19H25F4NO3/c1-6-7-14(19(21,22)23)15(20)12(2)16(25)13-8-10-24(11-9-13)17(26)27-18(3,4)5/h6-7,13H,2,8-11H2,1,3-5H3/b7-6-,15-14-
InChIKeyULMHNAUZMIPFAN-HXDWTSBLSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate (CID 142164373) is tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate is C=C(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)/C(F)=C(\C=C/C)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate?
The InChIKey is ULMHNAUZMIPFAN-HXDWTSBLSA-N. The full InChI is InChI=1S/C19H25F4NO3/c1-6-7-14(19(21,22)23)15(20)12(2)16(25)13-8-10-24(11-9-13)17(26)27-18(3,4)5/h6-7,13H,2,8-11H2,1,3-5H3/b7-6-,15-14-.
What are the key properties of tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate?
tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate is sourced from PubChem (CID 142164373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).