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

C31H42F3N3OS — CID 58575989

IUPAC3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(NC2CCN(CCC(=O)N3CCC[C@H](Cc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1
InChIInChI=1S/C31H42F3N3OS/c1-30(2,3)25-8-10-26(11-9-25)35-27-14-18-36(19-15-27)20-16-29(38)37-17-4-5-24(22-37)21-23-6-12-28(13-7-23)39-31(32,33)34/h6-13,24,27,35H,4-5,14-22H2,1-3H3/t24-/m1/s1
InChIKeyLBXQLHJLEDJMSP-XMMPIXPASA-N
MW561.76 g/mol
LogP7.34
Rot. Bonds8

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

3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 58575989) has the molecular formula C31H42F3N3OS and a molecular weight of 561.76 g/mol. Its IUPAC name is 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
PubChem CID58575989
Molecular FormulaC31H42F3N3OS
Molecular Weight561.76 g/mol
Exact Mass561.30
IUPAC Name3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(NC2CCN(CCC(=O)N3CCC[C@H](Cc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1
InChIInChI=1S/C31H42F3N3OS/c1-30(2,3)25-8-10-26(11-9-25)35-27-14-18-36(19-15-27)20-16-29(38)37-17-4-5-24(22-37)21-23-6-12-28(13-7-23)39-31(32,33)34/h6-13,24,27,35H,4-5,14-22H2,1-3H3/t24-/m1/s1
InChIKeyLBXQLHJLEDJMSP-XMMPIXPASA-N
XLogP7.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.76
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one (CID 58575989) is 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(NC2CCN(CCC(=O)N3CCC[C@H](Cc4ccc(SC(F)(F)F)cc4)C3)CC2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is LBXQLHJLEDJMSP-XMMPIXPASA-N. The full InChI is InChI=1S/C31H42F3N3OS/c1-30(2,3)25-8-10-26(11-9-25)35-27-14-18-36(19-15-27)20-16-29(38)37-17-4-5-24(22-37)21-23-6-12-28(13-7-23)39-31(32,33)34/h6-13,24,27,35H,4-5,14-22H2,1-3H3/t24-/m1/s1.
What are the key properties of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 561.76 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58575989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).