tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate

C24H31FN2O2 — CID 10430993

IUPACtert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate
SMILESCc1ccc(CN(c2ccc(F)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H31FN2O2/c1-18-5-7-19(8-6-18)17-27(21-11-9-20(25)10-12-21)22-13-15-26(16-14-22)23(28)29-24(2,3)4/h5-12,22H,13-17H2,1-4H3
InChIKeyNRQZKAXUEQDBQD-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.54
Rot. Bonds4

About tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate (PubChem CID 10430993) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate
PubChem CID10430993
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Nametert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate
SMILESCc1ccc(CN(c2ccc(F)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H31FN2O2/c1-18-5-7-19(8-6-18)17-27(21-11-9-20(25)10-12-21)22-13-15-26(16-14-22)23(28)29-24(2,3)4/h5-12,22H,13-17H2,1-4H3
InChIKeyNRQZKAXUEQDBQD-UHFFFAOYSA-N
XLogP5.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-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 tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate (CID 10430993) is tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate is Cc1ccc(CN(c2ccc(F)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate?
The InChIKey is NRQZKAXUEQDBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-18-5-7-19(8-6-18)17-27(21-11-9-20(25)10-12-21)22-13-15-26(16-14-22)23(28)29-24(2,3)4/h5-12,22H,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate has a molecular weight of 398.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-N-[(4-methylphenyl)methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 10430993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).