3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one

C25H32F3N5O — CID 70845384

IUPAC3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CCC(=O)N3CCCC(Nc4cncc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C25H32F3N5O/c1-19-4-6-23(7-5-19)32-13-11-31(12-14-32)10-8-24(34)33-9-2-3-21(18-33)30-22-15-20(16-29-17-22)25(26,27)28/h4-7,15-17,21,30H,2-3,8-14,18H2,1H3
InChIKeyWRFBSWNPLKEUII-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.02
Rot. Bonds6

About 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one

3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 70845384) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
PubChem CID70845384
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC Name3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CCC(=O)N3CCCC(Nc4cncc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C25H32F3N5O/c1-19-4-6-23(7-5-19)32-13-11-31(12-14-32)10-8-24(34)33-9-2-3-21(18-33)30-22-15-20(16-29-17-22)25(26,27)28/h4-7,15-17,21,30H,2-3,8-14,18H2,1H3
InChIKeyWRFBSWNPLKEUII-UHFFFAOYSA-N
XLogP4.02
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 70845321
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 70644794
3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58576829
3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58577198
3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58577194
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58575981
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 45211059
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58576736
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58576924
2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 146567789

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one (CID 70845384) is 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one is Cc1ccc(N2CCN(CCC(=O)N3CCCC(Nc4cncc(C(F)(F)F)c4)C3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is WRFBSWNPLKEUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-19-4-6-23(7-5-19)32-13-11-31(12-14-32)10-8-24(34)33-9-2-3-21(18-33)30-22-15-20(16-29-17-22)25(26,27)28/h4-7,15-17,21,30H,2-3,8-14,18H2,1H3.
What are the key properties of 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one?
3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 475.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70845384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).