3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one

C30H41F3N4OS — CID 70645036

IUPAC3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
SMILESCC(CN1CCN(c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCC[C@H](Nc2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C30H41F3N4OS/c1-22(20-35-16-18-36(19-17-35)26-11-7-23(8-12-26)29(2,3)4)28(38)37-15-5-6-25(21-37)34-24-9-13-27(14-10-24)39-30(31,32)33/h7-14,22,25,34H,5-6,15-21H2,1-4H3/t22?,25-/m0/s1
InChIKeyWXOIJQCSKONYGD-TUXUZCGSSA-N
MW562.75 g/mol
LogP6.46
Rot. Bonds7

About 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 70645036) has the molecular formula C30H41F3N4OS and a molecular weight of 562.75 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID70645036
Molecular FormulaC30H41F3N4OS
Molecular Weight562.75 g/mol
Exact Mass562.30
IUPAC Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
SMILESCC(CN1CCN(c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCC[C@H](Nc2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C30H41F3N4OS/c1-22(20-35-16-18-36(19-17-35)26-11-7-23(8-12-26)29(2,3)4)28(38)37-15-5-6-25(21-37)34-24-9-13-27(14-10-24)39-30(31,32)33/h7-14,22,25,34H,5-6,15-21H2,1-4H3/t22?,25-/m0/s1
InChIKeyWXOIJQCSKONYGD-TUXUZCGSSA-N
XLogP6.46
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 70644777
4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70845355
2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
CID 58577224
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 70644794
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride
CID 161137391
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576761
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane
CID 157304613
2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile
CID 58576246
[3-(methylamino)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 119491013
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
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58577127
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 160724509

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one (CID 70645036) is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one is CC(CN1CCN(c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCC[C@H](Nc2ccc(SC(F)(F)F)cc2)C1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is WXOIJQCSKONYGD-TUXUZCGSSA-N. The full InChI is InChI=1S/C30H41F3N4OS/c1-22(20-35-16-18-36(19-17-35)26-11-7-23(8-12-26)29(2,3)4)28(38)37-15-5-6-25(21-37)34-24-9-13-27(14-10-24)39-30(31,32)33/h7-14,22,25,34H,5-6,15-21H2,1-4H3/t22?,25-/m0/s1.
What are the key properties of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 562.75 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70645036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).