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

C26H34F3N5O — CID 70845321

IUPAC4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one
SMILESCc1ccc(N2CCN(CCCC(=O)N3CCC[C@H](Nc4cncc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C26H34F3N5O/c1-20-6-8-24(9-7-20)33-14-12-32(13-15-33)10-3-5-25(35)34-11-2-4-22(19-34)31-23-16-21(17-30-18-23)26(27,28)29/h6-9,16-18,22,31H,2-5,10-15,19H2,1H3/t22-/m0/s1
InChIKeyZTXFROHZWODWRO-QFIPXVFZSA-N
MW489.59 g/mol
LogP4.41
Rot. Bonds7

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

4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one (PubChem CID 70845321) has the molecular formula C26H34F3N5O and a molecular weight of 489.59 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one
PubChem CID70845321
Molecular FormulaC26H34F3N5O
Molecular Weight489.59 g/mol
Exact Mass489.27
IUPAC Name4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one
SMILESCc1ccc(N2CCN(CCCC(=O)N3CCC[C@H](Nc4cncc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C26H34F3N5O/c1-20-6-8-24(9-7-20)33-14-12-32(13-15-33)10-3-5-25(35)34-11-2-4-22(19-34)31-23-16-21(17-30-18-23)26(27,28)29/h6-9,16-18,22,31H,2-5,10-15,19H2,1H3/t22-/m0/s1
InChIKeyZTXFROHZWODWRO-QFIPXVFZSA-N
XLogP4.41
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.41
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

3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 70845384
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
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58576924
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 58577071
4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58576159
4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 58576445
methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 157349603

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one (CID 70845321) is 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one is Cc1ccc(N2CCN(CCCC(=O)N3CCC[C@H](Nc4cncc(C(F)(F)F)c4)C3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one?
The InChIKey is ZTXFROHZWODWRO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34F3N5O/c1-20-6-8-24(9-7-20)33-14-12-32(13-15-33)10-3-5-25(35)34-11-2-4-22(19-34)31-23-16-21(17-30-18-23)26(27,28)29/h6-9,16-18,22,31H,2-5,10-15,19H2,1H3/t22-/m0/s1.
What are the key properties of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one?
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 489.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 70845321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).