4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one

C31H43F3N4OS — CID 70845355

IUPAC4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(NC2CCN(CCCC(=O)N3CCCC(Nc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1
InChIInChI=1S/C31H43F3N4OS/c1-30(2,3)23-8-10-24(11-9-23)35-26-16-20-37(21-17-26)18-5-7-29(39)38-19-4-6-27(22-38)36-25-12-14-28(15-13-25)40-31(32,33)34/h8-15,26-27,35-36H,4-7,16-22H2,1-3H3
InChIKeySEZPKIDIXVUVJR-UHFFFAOYSA-N
MW576.77 g/mol
LogP7.36
Rot. Bonds9

About 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one

4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one (PubChem CID 70845355) has the molecular formula C31H43F3N4OS and a molecular weight of 576.77 g/mol. Its IUPAC name is 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
PubChem CID70845355
Molecular FormulaC31H43F3N4OS
Molecular Weight576.77 g/mol
Exact Mass576.31
IUPAC Name4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(NC2CCN(CCCC(=O)N3CCCC(Nc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1
InChIInChI=1S/C31H43F3N4OS/c1-30(2,3)23-8-10-24(11-9-23)35-26-16-20-37(21-17-26)18-5-7-29(39)38-19-4-6-27(22-38)36-25-12-14-28(15-13-25)40-31(32,33)34/h8-15,26-27,35-36H,4-7,16-22H2,1-3H3
InChIKeySEZPKIDIXVUVJR-UHFFFAOYSA-N
XLogP7.36
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 160724509
4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70645076
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58577127
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 70645036
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58576924
4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
CID 25488493
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-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 70644794
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576887
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576761
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 70845321

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one (CID 70845355) is 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one is CC(C)(C)c1ccc(NC2CCN(CCCC(=O)N3CCCC(Nc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1.
What is the InChIKey of 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The InChIKey is SEZPKIDIXVUVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3N4OS/c1-30(2,3)23-8-10-24(11-9-23)35-26-16-20-37(21-17-26)18-5-7-29(39)38-19-4-6-27(22-38)36-25-12-14-28(15-13-25)40-31(32,33)34/h8-15,26-27,35-36H,4-7,16-22H2,1-3H3.
What are the key properties of 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one has a molecular weight of 576.77 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 70845355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).