1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

C18H25F3N2O2 — CID 123450475

IUPAC1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(C=CC(=O)N2CCN(C(=O)C(F)(F)F)CC2)C(C)(C)CCC1
InChIInChI=1S/C18H25F3N2O2/c1-13-5-4-8-17(2,3)14(13)6-7-15(24)22-9-11-23(12-10-22)16(25)18(19,20)21/h6-7H,4-5,8-12H2,1-3H3
InChIKeyPOXMWCRPIQJCRB-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.30
Rot. Bonds2

About 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (PubChem CID 123450475) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
PubChem CID123450475
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(C=CC(=O)N2CCN(C(=O)C(F)(F)F)CC2)C(C)(C)CCC1
InChIInChI=1S/C18H25F3N2O2/c1-13-5-4-8-17(2,3)14(13)6-7-15(24)22-9-11-23(12-10-22)16(25)18(19,20)21/h6-7H,4-5,8-12H2,1-3H3
InChIKeyPOXMWCRPIQJCRB-UHFFFAOYSA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E,8E)-1-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 56659509
4-((2E)-1-Oxo-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-propen-1-yl)-1-piperazinecarboxamide
CID 66857383
(E)-1-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66856082
1-[4-(Trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66856083
4-[(E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 66856655
4-[3-(3,3-Difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 66856656
(E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 66856806
3-(3,3-Difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 66856807
(E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857386
1-(4,4-Difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857387
(E)-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 87180818
(E)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 87180950

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (CID 123450475) is 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is CC1=C(C=CC(=O)N2CCN(C(=O)C(F)(F)F)CC2)C(C)(C)CCC1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The InChIKey is POXMWCRPIQJCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-13-5-4-8-17(2,3)14(13)6-7-15(24)22-9-11-23(12-10-22)16(25)18(19,20)21/h6-7H,4-5,8-12H2,1-3H3.
What are the key properties of 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one has a molecular weight of 358.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 123450475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).