4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide

C17H25F2N3O2 — CID 66856656

IUPAC4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
SMILESCC1=C(C=CC(=O)N2CCN(C(N)=O)CC2)C(C)(C)CCC1(F)F
InChIInChI=1S/C17H25F2N3O2/c1-12-13(16(2,3)6-7-17(12,18)19)4-5-14(23)21-8-10-22(11-9-21)15(20)24/h4-5H,6-11H2,1-3H3,(H2,20,24)
InChIKeyQSFLHGDCAHRBQD-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.54
Rot. Bonds2

About 4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide

4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide (PubChem CID 66856656) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
PubChem CID66856656
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
SMILESCC1=C(C=CC(=O)N2CCN(C(N)=O)CC2)C(C)(C)CCC1(F)F
InChIInChI=1S/C17H25F2N3O2/c1-12-13(16(2,3)6-7-17(12,18)19)4-5-14(23)21-8-10-22(11-9-21)15(20)24/h4-5H,6-11H2,1-3H3,(H2,20,24)
InChIKeyQSFLHGDCAHRBQD-UHFFFAOYSA-N
XLogP2.54
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide (CID 66856656) is 4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide is CC1=C(C=CC(=O)N2CCN(C(N)=O)CC2)C(C)(C)CCC1(F)F.
What is the InChIKey of 4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The InChIKey is QSFLHGDCAHRBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-12-13(16(2,3)6-7-17(12,18)19)4-5-14(23)21-8-10-22(11-9-21)15(20)24/h4-5H,6-11H2,1-3H3,(H2,20,24).
What are the key properties of 4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide has a molecular weight of 341.40 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide is sourced from PubChem (CID 66856656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).