1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one

C16H19F3N2O — CID 155353379

IUPAC1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F3N2O/c1-2-15(22)21-9-3-4-14(11-21)20-10-12-5-7-13(8-6-12)16(17,18)19/h2,5-8,14,20H,1,3-4,9-11H2/t14-/m0/s1
InChIKeyLWXLEHSYOKKXIF-AWEZNQCLSA-N
MW312.34 g/mol
LogP2.97
Rot. Bonds4

About 1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155353379) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
PubChem CID155353379
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F3N2O/c1-2-15(22)21-9-3-4-14(11-21)20-10-12-5-7-13(8-6-12)16(17,18)19/h2,5-8,14,20H,1,3-4,9-11H2/t14-/m0/s1
InChIKeyLWXLEHSYOKKXIF-AWEZNQCLSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.97
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

1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]piperidine-3-carboxamide
CID 166412820
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722
N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanamine
CID 4264836
1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 171093096
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442
(3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylic acid
CID 68661601
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
CID 176654790
1-[3-(benzylamino)piperidin-1-yl]ethanone
CID 83993665
1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate
CID 142212446

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one (CID 155353379) is 1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](NCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LWXLEHSYOKKXIF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-2-15(22)21-9-3-4-14(11-21)20-10-12-5-7-13(8-6-12)16(17,18)19/h2,5-8,14,20H,1,3-4,9-11H2/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 312.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155353379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).