(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate

C20H22F3N3O2 — CID 134542328

IUPAC(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3ccncc3F)C(F)(F)C2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-14-2-4-15(5-3-14)12-28-19(27)26-9-7-16(20(22,23)13-26)10-25-18-6-8-24-11-17(18)21/h2-6,8,11,16H,7,9-10,12-13H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyLWFCDEJTQVTJPN-MRXNPFEDSA-N
MW393.41 g/mol
LogP4.24
Rot. Bonds5

About (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 134542328) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate
PubChem CID134542328
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3ccncc3F)C(F)(F)C2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-14-2-4-15(5-3-14)12-28-19(27)26-9-7-16(20(22,23)13-26)10-25-18-6-8-24-11-17(18)21/h2-6,8,11,16H,7,9-10,12-13H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyLWFCDEJTQVTJPN-MRXNPFEDSA-N
XLogP4.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]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 (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate (CID 134542328) is (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@H](CNc3ccncc3F)C(F)(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is LWFCDEJTQVTJPN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-14-2-4-15(5-3-14)12-28-19(27)26-9-7-16(20(22,23)13-26)10-25-18-6-8-24-11-17(18)21/h2-6,8,11,16H,7,9-10,12-13H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134542328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).