4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one

C33H45F3N2OS — CID 58577127

IUPAC4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(CC2CCN(CCCC(=O)N3CCC[C@H](Cc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1
InChIInChI=1S/C33H45F3N2OS/c1-32(2,3)29-12-8-25(9-13-29)22-27-16-20-37(21-17-27)18-5-7-31(39)38-19-4-6-28(24-38)23-26-10-14-30(15-11-26)40-33(34,35)36/h8-15,27-28H,4-7,16-24H2,1-3H3/t28-/m1/s1
InChIKeyIMPGXKIZNGHRAQ-MUUNZHRXSA-N
MW574.80 g/mol
LogP8.11
Rot. Bonds9

About 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one

4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one (PubChem CID 58577127) has the molecular formula C33H45F3N2OS and a molecular weight of 574.80 g/mol. Its IUPAC name is 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
PubChem CID58577127
Molecular FormulaC33H45F3N2OS
Molecular Weight574.80 g/mol
Exact Mass574.32
IUPAC Name4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(CC2CCN(CCCC(=O)N3CCC[C@H](Cc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1
InChIInChI=1S/C33H45F3N2OS/c1-32(2,3)29-12-8-25(9-13-29)22-27-16-20-37(21-17-27)18-5-7-31(39)38-19-4-6-28(24-38)23-26-10-14-30(15-11-26)40-33(34,35)36/h8-15,27-28H,4-7,16-24H2,1-3H3/t28-/m1/s1
InChIKeyIMPGXKIZNGHRAQ-MUUNZHRXSA-N
XLogP8.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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
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
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
3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 58576556
4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one
CID 91246039
3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58577194
2-amino-1-[3-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone
CID 166226482
4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 166618263
4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70645076
1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride
CID 119484639

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one (CID 58577127) is 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one is CC(C)(C)c1ccc(CC2CCN(CCCC(=O)N3CCC[C@H](Cc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one?
The InChIKey is IMPGXKIZNGHRAQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H45F3N2OS/c1-32(2,3)29-12-8-25(9-13-29)22-27-16-20-37(21-17-27)18-5-7-31(39)38-19-4-6-28(24-38)23-26-10-14-30(15-11-26)40-33(34,35)36/h8-15,27-28H,4-7,16-24H2,1-3H3/t28-/m1/s1.
What are the key properties of 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one?
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 574.80 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58577127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).