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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).