1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one

C15H16ClF3N2O — CID 126775563

IUPAC1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESNC1CCN(C(=O)C=Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H16ClF3N2O/c16-13-3-1-10(9-12(13)15(17,18)19)2-4-14(22)21-7-5-11(20)6-8-21/h1-4,9,11H,5-8,20H2
InChIKeyULZVEQXUVLJIGY-UHFFFAOYSA-N
MW332.75 g/mol
LogP3.32
Rot. Bonds2

About 1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one

1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 126775563) has the molecular formula C15H16ClF3N2O and a molecular weight of 332.75 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID126775563
Molecular FormulaC15H16ClF3N2O
Molecular Weight332.75 g/mol
Exact Mass332.09
IUPAC Name1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESNC1CCN(C(=O)C=Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H16ClF3N2O/c16-13-3-1-10(9-12(13)15(17,18)19)2-4-14(22)21-7-5-11(20)6-8-21/h1-4,9,11H,5-8,20H2
InChIKeyULZVEQXUVLJIGY-UHFFFAOYSA-N
XLogP3.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 53.32
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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Related Compounds

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 55587289
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 56533967
2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761944
(E)-1-(4-aminopiperidin-1-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 92926170
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 86932537
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-piperidin-1-ylprop-2-enamide
CID 9271811
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 82042424
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 126775563) is 1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one is NC1CCN(C(=O)C=Cc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ULZVEQXUVLJIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O/c16-13-3-1-10(9-12(13)15(17,18)19)2-4-14(22)21-7-5-11(20)6-8-21/h1-4,9,11H,5-8,20H2.
What are the key properties of 1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 332.75 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 126775563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).