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

C29H35ClF3N3OS — CID 58577233

IUPAC4-[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
SMILESO=C(CCCN1CC2CN(c3ccc(Cl)cc3)CC2C1)N1CCC[C@H](Cc2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C29H35ClF3N3OS/c30-25-7-9-26(10-8-25)36-19-23-17-34(18-24(23)20-36)13-2-4-28(37)35-14-1-3-22(16-35)15-21-5-11-27(12-6-21)38-29(31,32)33/h5-12,22-24H,1-4,13-20H2/t22-,23?,24?/m1/s1
InChIKeyXNQQAYUDQGEIEF-ZKMFCFPVSA-N
MW566.13 g/mol
LogP6.58
Rot. Bonds8

About 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

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 (PubChem CID 58577233) has the molecular formula C29H35ClF3N3OS and a molecular weight of 566.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID58577233
Molecular FormulaC29H35ClF3N3OS
Molecular Weight566.13 g/mol
Exact Mass565.21
IUPAC Name4-[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
SMILESO=C(CCCN1CC2CN(c3ccc(Cl)cc3)CC2C1)N1CCC[C@H](Cc2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C29H35ClF3N3OS/c30-25-7-9-26(10-8-25)36-19-23-17-34(18-24(23)20-36)13-2-4-28(37)35-14-1-3-22(16-35)15-21-5-11-27(12-6-21)38-29(31,32)33/h5-12,22-24H,1-4,13-20H2/t22-,23?,24?/m1/s1
InChIKeyXNQQAYUDQGEIEF-ZKMFCFPVSA-N
XLogP6.58
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.13
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 162165241
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58576924
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-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 58576556
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
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-[(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
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
4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one
CID 91246039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCN1CC2CN(c3ccc(Cl)cc3)CC2C1)N1CCC[C@H](Cc2ccc(SC(F)(F)F)cc2)C1.
What is the InChIKey of 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?
The InChIKey is XNQQAYUDQGEIEF-ZKMFCFPVSA-N. The full InChI is InChI=1S/C29H35ClF3N3OS/c30-25-7-9-26(10-8-25)36-19-23-17-34(18-24(23)20-36)13-2-4-28(37)35-14-1-3-22(16-35)15-21-5-11-27(12-6-21)38-29(31,32)33/h5-12,22-24H,1-4,13-20H2/t22-,23?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 566.13 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58577233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).