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

C26H27F3N2O — CID 67881191

IUPAC1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one
SMILESCn1cc(C(=O)C=CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C26H27F3N2O/c1-30-18-23(22-7-2-3-8-24(22)30)25(32)10-9-19-11-14-31(15-12-19)16-13-20-5-4-6-21(17-20)26(27,28)29/h2-10,17-19H,11-16H2,1H3
InChIKeyJONTWDWHTVCKRF-UHFFFAOYSA-N
MW440.51 g/mol
LogP5.89
Rot. Bonds6

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

1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one (PubChem CID 67881191) has the molecular formula C26H27F3N2O and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one
PubChem CID67881191
Molecular FormulaC26H27F3N2O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one
SMILESCn1cc(C(=O)C=CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C26H27F3N2O/c1-30-18-23(22-7-2-3-8-24(22)30)25(32)10-9-19-11-14-31(15-12-19)16-13-20-5-4-6-21(17-20)26(27,28)29/h2-10,17-19H,11-16H2,1H3
InChIKeyJONTWDWHTVCKRF-UHFFFAOYSA-N
XLogP5.89
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-[1-(2-phenylethyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 4689561
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-indole
CID 67753310
N-methyl-2-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]acetamide
CID 25455152
N-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methylindole-3-carboxamide
CID 42785998
1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride
CID 67881303
N-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]propanamide
CID 42342350
3-[1-[[3-(fluoromethyl)phenyl]methyl]piperidin-4-yl]-1-(1-methylindol-3-yl)propan-1-one
CID 10069100
N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]pyridine-4-carboxamide
CID 42594811
(3R)-3-(1-methylindol-3-yl)-N-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122545
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3336438
(2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 97277487

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one (CID 67881191) is 1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one is Cn1cc(C(=O)C=CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)c2ccccc21.
What is the InChIKey of 1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one?
The InChIKey is JONTWDWHTVCKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O/c1-30-18-23(22-7-2-3-8-24(22)30)25(32)10-9-19-11-14-31(15-12-19)16-13-20-5-4-6-21(17-20)26(27,28)29/h2-10,17-19H,11-16H2,1H3.
What are the key properties of 1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one?
1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one has a molecular weight of 440.51 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 67881191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).