butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate

C21H26F6N2O3 — CID 90688330

IUPACbutyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F6N2O3/c1-3-4-9-32-18(31)29-7-5-19(2,6-8-29)17(30)28-13-14-10-15(20(22,23)24)12-16(11-14)21(25,26)27/h10-12H,3-9,13H2,1-2H3,(H,28,30)
InChIKeyOEAUQIKJTQSXGE-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.38
Rot. Bonds6

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

butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate (PubChem CID 90688330) has the molecular formula C21H26F6N2O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate
PubChem CID90688330
Molecular FormulaC21H26F6N2O3
Molecular Weight468.44 g/mol
Exact Mass468.18
IUPAC Namebutyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F6N2O3/c1-3-4-9-32-18(31)29-7-5-19(2,6-8-29)17(30)28-13-14-10-15(20(22,23)24)12-16(11-14)21(25,26)27/h10-12H,3-9,13H2,1-2H3,(H,28,30)
InChIKeyOEAUQIKJTQSXGE-UHFFFAOYSA-N
XLogP5.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-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]methylcarbamoyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate (CID 90688330) is butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate is CCCCOC(=O)N1CCC(C)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is OEAUQIKJTQSXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6N2O3/c1-3-4-9-32-18(31)29-7-5-19(2,6-8-29)17(30)28-13-14-10-15(20(22,23)24)12-16(11-14)21(25,26)27/h10-12H,3-9,13H2,1-2H3,(H,28,30).
What are the key properties of butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate?
butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 90688330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).