3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one

C26H32ClF3N4OS — CID 58576761

IUPAC3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCCN(c2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H32ClF3N4OS/c27-20-2-6-23(7-3-20)33-14-1-13-32(18-19-33)15-12-25(35)34-16-10-22(11-17-34)31-21-4-8-24(9-5-21)36-26(28,29)30/h2-9,22,31H,1,10-19H2
InChIKeyZAUKNGRYWNWCKV-UHFFFAOYSA-N
MW541.08 g/mol
LogP5.96
Rot. Bonds7

About 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one

3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 58576761) has the molecular formula C26H32ClF3N4OS and a molecular weight of 541.08 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID58576761
Molecular FormulaC26H32ClF3N4OS
Molecular Weight541.08 g/mol
Exact Mass540.19
IUPAC Name3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCCN(c2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H32ClF3N4OS/c27-20-2-6-23(7-3-20)33-14-1-13-32(18-19-33)15-12-25(35)34-16-10-22(11-17-34)31-21-4-8-24(9-5-21)36-26(28,29)30/h2-9,22,31H,1,10-19H2
InChIKeyZAUKNGRYWNWCKV-UHFFFAOYSA-N
XLogP5.96
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.08
LogP ≤ 55.96
H-Bond Donors ≤ 51
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;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
3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 70644777
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane
CID 158129342
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-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
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-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-[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-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one (CID 58576761) is 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one is O=C(CCN1CCCN(c2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is ZAUKNGRYWNWCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N4OS/c27-20-2-6-23(7-3-20)33-14-1-13-32(18-19-33)15-12-25(35)34-16-10-22(11-17-34)31-21-4-8-24(9-5-21)36-26(28,29)30/h2-9,22,31H,1,10-19H2.
What are the key properties of 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 541.08 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).