4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane

C32H47F3N4O2S — CID 157327846

IUPAC4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
SMILESC.CS(=O)c1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H43F3N4O2S.CH4/c1-30(2,3)23-7-10-26(11-8-23)37-20-18-36(19-21-37)15-5-6-29(39)38-16-13-24(14-17-38)35-25-9-12-28(41(4)40)27(22-25)31(32,33)34;/h7-12,22,24,35H,5-6,13-21H2,1-4H3;1H4
InChIKeyBEYBNAMOKYMOEJ-UHFFFAOYSA-N
MW608.82 g/mol
LogP6.38
Rot. Bonds8

About 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane

4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane (PubChem CID 157327846) has the molecular formula C32H47F3N4O2S and a molecular weight of 608.82 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
PubChem CID157327846
Molecular FormulaC32H47F3N4O2S
Molecular Weight608.82 g/mol
Exact Mass608.34
IUPAC Name4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
SMILESC.CS(=O)c1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H43F3N4O2S.CH4/c1-30(2,3)23-7-10-26(11-8-23)37-20-18-36(19-21-37)15-5-6-29(39)38-16-13-24(14-17-38)35-25-9-12-28(41(4)40)27(22-25)31(32,33)34;/h7-12,22,24,35H,5-6,13-21H2,1-4H3;1H4
InChIKeyBEYBNAMOKYMOEJ-UHFFFAOYSA-N
XLogP6.38
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70845347
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 88872885
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58575981
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one
CID 58576408
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 171929008

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane?
The IUPAC name of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane (CID 157327846) is 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane is C.CS(=O)c1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane?
The InChIKey is BEYBNAMOKYMOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3N4O2S.CH4/c1-30(2,3)23-7-10-26(11-8-23)37-20-18-36(19-21-37)15-5-6-29(39)38-16-13-24(14-17-38)35-25-9-12-28(41(4)40)27(22-25)31(32,33)34;/h7-12,22,24,35H,5-6,13-21H2,1-4H3;1H4.
What are the key properties of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane?
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane has a molecular weight of 608.82 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane is sourced from PubChem (CID 157327846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).