4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one

C26H32F6N4OS — CID 90377292

IUPAC4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(C2=CC[C@H](C(F)(F)F)C=C2)CC1)N1CCN(c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H32F6N4OS/c27-25(28,29)20-3-5-21(6-4-20)34-14-12-33(13-15-34)11-1-2-24(37)36-18-16-35(17-19-36)22-7-9-23(10-8-22)38-26(30,31)32/h3,5-10,20H,1-2,4,11-19H2/t20-/m1/s1
InChIKeyFVQLOUZZHXZVPU-HXUWFJFHSA-N
MW562.62 g/mol
LogP5.37
Rot. Bonds7

About 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one

4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 90377292) has the molecular formula C26H32F6N4OS and a molecular weight of 562.62 g/mol. Its IUPAC name is 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID90377292
Molecular FormulaC26H32F6N4OS
Molecular Weight562.62 g/mol
Exact Mass562.22
IUPAC Name4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(C2=CC[C@H](C(F)(F)F)C=C2)CC1)N1CCN(c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H32F6N4OS/c27-25(28,29)20-3-5-21(6-4-20)34-14-12-33(13-15-34)11-1-2-24(37)36-18-16-35(17-19-36)22-7-9-23(10-8-22)38-26(30,31)32/h3,5-10,20H,1-2,4,11-19H2/t20-/m1/s1
InChIKeyFVQLOUZZHXZVPU-HXUWFJFHSA-N
XLogP5.37
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one
CID 91246039
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58576924
3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one
CID 91506679
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-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70645076
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
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one (CID 90377292) is 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one is O=C(CCCN1CCN(C2=CC[C@H](C(F)(F)F)C=C2)CC1)N1CCN(c2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is FVQLOUZZHXZVPU-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32F6N4OS/c27-25(28,29)20-3-5-21(6-4-20)34-14-12-33(13-15-34)11-1-2-24(37)36-18-16-35(17-19-36)22-7-9-23(10-8-22)38-26(30,31)32/h3,5-10,20H,1-2,4,11-19H2/t20-/m1/s1.
What are the key properties of 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one?
4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 562.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4S)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 90377292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).