4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one

C27H34ClF3N4OS — CID 70645076

IUPAC4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCC(Nc2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H34ClF3N4OS/c28-20-3-5-21(6-4-20)32-23-11-16-34(17-12-23)15-1-2-26(36)35-18-13-24(14-19-35)33-22-7-9-25(10-8-22)37-27(29,30)31/h3-10,23-24,32-33H,1-2,11-19H2
InChIKeyLERXRDRUIUGNNS-UHFFFAOYSA-N
MW555.11 g/mol
LogP6.71
Rot. Bonds9

About 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one

4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one (PubChem CID 70645076) has the molecular formula C27H34ClF3N4OS and a molecular weight of 555.11 g/mol. Its IUPAC name is 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
PubChem CID70645076
Molecular FormulaC27H34ClF3N4OS
Molecular Weight555.11 g/mol
Exact Mass554.21
IUPAC Name4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCC(Nc2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H34ClF3N4OS/c28-20-3-5-21(6-4-20)32-23-11-16-34(17-12-23)15-1-2-26(36)35-18-13-24(14-19-35)33-22-7-9-25(10-8-22)37-27(29,30)31/h3-10,23-24,32-33H,1-2,11-19H2
InChIKeyLERXRDRUIUGNNS-UHFFFAOYSA-N
XLogP6.71
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.11
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70845355
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-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
CID 158700851
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70845347
4-[5-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58577233
4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 159199997
4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
CID 70845307

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one (CID 70645076) is 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one is O=C(CCCN1CCC(Nc2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The InChIKey is LERXRDRUIUGNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N4OS/c28-20-3-5-21(6-4-20)32-23-11-16-34(17-12-23)15-1-2-26(36)35-18-13-24(14-19-35)33-22-7-9-25(10-8-22)37-27(29,30)31/h3-10,23-24,32-33H,1-2,11-19H2.
What are the key properties of 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one has a molecular weight of 555.11 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 70645076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).