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

C27H36ClF3N4OS — CID 157304613

IUPAC3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane
SMILESC.O=C(CCN1CCCN(c2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H32ClF3N4OS.CH4/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;1H4
InChIKeyBCHRKFLKPNAEJE-UHFFFAOYSA-N
MW557.13 g/mol
LogP6.59
Rot. Bonds7

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

3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane (PubChem CID 157304613) has the molecular formula C27H36ClF3N4OS and a molecular weight of 557.13 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;methane.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane
PubChem CID157304613
Molecular FormulaC27H36ClF3N4OS
Molecular Weight557.13 g/mol
Exact Mass556.23
IUPAC Name3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane
SMILESC.O=C(CCN1CCCN(c2ccc(Cl)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H32ClF3N4OS.CH4/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;1H4
InChIKeyBCHRKFLKPNAEJE-UHFFFAOYSA-N
XLogP6.59
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.13
LogP ≤ 56.59
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
CID 58576761
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]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane
CID 158129342
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-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
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 160724509
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
3-[5-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
CID 157149117
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

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;methane?
The IUPAC name of 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane (CID 157304613) is 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane.
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;methane?
The canonical SMILES for 3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane is C.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;methane?
The InChIKey is BCHRKFLKPNAEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N4OS.CH4/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;1H4.
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;methane?
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane has a molecular weight of 557.13 g/mol, XLogP of 6.59, 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;methane is sourced from PubChem (CID 157304613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).