4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane

C33H48F3N3OS — CID 160724509

IUPAC4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane
SMILESC.CC(C)(C)c1ccc(CC2CCN(CCCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C32H44F3N3OS.CH4/c1-31(2,3)26-8-6-24(7-9-26)23-25-14-19-37(20-15-25)18-4-5-30(39)38-21-16-28(17-22-38)36-27-10-12-29(13-11-27)40-32(33,34)35;/h6-13,25,28,36H,4-5,14-23H2,1-3H3;1H4
InChIKeyRTNLRCYWXVIWPZ-UHFFFAOYSA-N
MW591.83 g/mol
LogP8.37
Rot. Bonds9

About 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane

4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane (PubChem CID 160724509) has the molecular formula C33H48F3N3OS and a molecular weight of 591.83 g/mol. Its IUPAC name is 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane.

Molecular Properties

Compound Name4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane
PubChem CID160724509
Molecular FormulaC33H48F3N3OS
Molecular Weight591.83 g/mol
Exact Mass591.35
IUPAC Name4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane
SMILESC.CC(C)(C)c1ccc(CC2CCN(CCCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C32H44F3N3OS.CH4/c1-31(2,3)26-8-6-24(7-9-26)23-25-14-19-37(20-15-25)18-4-5-30(39)38-21-16-28(17-22-38)36-27-10-12-29(13-11-27)40-32(33,34)35;/h6-13,25,28,36H,4-5,14-23H2,1-3H3;1H4
InChIKeyRTNLRCYWXVIWPZ-UHFFFAOYSA-N
XLogP8.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.83
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70845355
4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70645076
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58577127
methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159473558
4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
CID 158700851
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 157327846
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
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-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58576924
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
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)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576761

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane?
The IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane (CID 160724509) is 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane.
What is the SMILES notation for 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane?
The canonical SMILES for 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane is C.CC(C)(C)c1ccc(CC2CCN(CCCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane?
The InChIKey is RTNLRCYWXVIWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N3OS.CH4/c1-31(2,3)26-8-6-24(7-9-26)23-25-14-19-37(20-15-25)18-4-5-30(39)38-21-16-28(17-22-38)36-27-10-12-29(13-11-27)40-32(33,34)35;/h6-13,25,28,36H,4-5,14-23H2,1-3H3;1H4.
What are the key properties of 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane?
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane has a molecular weight of 591.83 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;methane is sourced from PubChem (CID 160724509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).