butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate

C26H29F6NO4S — CID 54494827

IUPACbutyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CS(=O)(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C26H29F6NO4S/c1-2-3-13-37-23(34)33-11-9-24(10-12-33,20-7-5-4-6-8-20)18-38(35,36)17-19-14-21(25(27,28)29)16-22(15-19)26(30,31)32/h4-8,14-16H,2-3,9-13,17-18H2,1H3
InChIKeyXYIDGVBWZMKVTB-UHFFFAOYSA-N
MW565.58 g/mol
LogP6.61
Rot. Bonds8

About butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate

butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 54494827) has the molecular formula C26H29F6NO4S and a molecular weight of 565.58 g/mol. Its IUPAC name is butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID54494827
Molecular FormulaC26H29F6NO4S
Molecular Weight565.58 g/mol
Exact Mass565.17
IUPAC Namebutyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CS(=O)(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C26H29F6NO4S/c1-2-3-13-37-23(34)33-11-9-24(10-12-33,20-7-5-4-6-8-20)18-38(35,36)17-19-14-21(25(27,28)29)16-22(15-19)26(30,31)32/h4-8,14-16H,2-3,9-13,17-18H2,1H3
InChIKeyXYIDGVBWZMKVTB-UHFFFAOYSA-N
XLogP6.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate 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 butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate (CID 54494827) is butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate is CCCCOC(=O)N1CCC(CS(=O)(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is XYIDGVBWZMKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6NO4S/c1-2-3-13-37-23(34)33-11-9-24(10-12-33,20-7-5-4-6-8-20)18-38(35,36)17-19-14-21(25(27,28)29)16-22(15-19)26(30,31)32/h4-8,14-16H,2-3,9-13,17-18H2,1H3.
What are the key properties of butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate?
butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 565.58 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 54494827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).