(3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

C25H26F3N3O — CID 42517260

IUPAC(3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESC#Cc1cccc(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1
InChIInChI=1S/C25H26F3N3O/c1-2-19-6-3-7-20(16-19)24(32)31-11-5-10-23(18-31)30-14-12-29(13-15-30)22-9-4-8-21(17-22)25(26,27)28/h1,3-4,6-9,16-17,23H,5,10-15,18H2/t23-/m0/s1
InChIKeySHDWQOUBDMDTDX-QHCPKHFHSA-N
MW441.50 g/mol
LogP4.11
Rot. Bonds3

About (3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

(3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 42517260) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is (3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID42517260
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name(3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESC#Cc1cccc(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1
InChIInChI=1S/C25H26F3N3O/c1-2-19-6-3-7-20(16-19)24(32)31-11-5-10-23(18-31)30-14-12-29(13-15-30)22-9-4-8-21(17-22)25(26,27)28/h1,3-4,6-9,16-17,23H,5,10-15,18H2/t23-/m0/s1
InChIKeySHDWQOUBDMDTDX-QHCPKHFHSA-N
XLogP4.11
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42516872
1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 42520939
1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 56919054
1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 95730426
2-hydroxy-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
CID 56903793
1,3-thiazol-4-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 45249267
(5-methyl-1,2-oxazol-3-yl)-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42199584
(4-methylthiadiazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 24791406
3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 42291864
2-(methylamino)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 154892703
(5-cyclopropylpyrazolidin-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 74503811
1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56718695

Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 42517260) is (3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is C#Cc1cccc(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1.
What is the InChIKey of (3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is SHDWQOUBDMDTDX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26F3N3O/c1-2-19-6-3-7-20(16-19)24(32)31-11-5-10-23(18-31)30-14-12-29(13-15-30)22-9-4-8-21(17-22)25(26,27)28/h1,3-4,6-9,16-17,23H,5,10-15,18H2/t23-/m0/s1.
What are the key properties of (3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
(3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 441.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 42517260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).