(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate

C20H23F2N3O2 — CID 134542442

IUPAC(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@@H](CNc3ccncc3)C(F)(F)C2)cc1
InChIInChI=1S/C20H23F2N3O2/c1-15-2-4-16(5-3-15)13-27-19(26)25-11-8-17(20(21,22)14-25)12-24-18-6-9-23-10-7-18/h2-7,9-10,17H,8,11-14H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyYPZCBHXKOOTKRW-KRWDZBQOSA-N
MW375.42 g/mol
LogP4.10
Rot. Bonds5

About (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 134542442) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
PubChem CID134542442
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@@H](CNc3ccncc3)C(F)(F)C2)cc1
InChIInChI=1S/C20H23F2N3O2/c1-15-2-4-16(5-3-15)13-27-19(26)25-11-8-17(20(21,22)14-25)12-24-18-6-9-23-10-7-18/h2-7,9-10,17H,8,11-14H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyYPZCBHXKOOTKRW-KRWDZBQOSA-N
XLogP4.10
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)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 (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate (CID 134542442) is (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@@H](CNc3ccncc3)C(F)(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is YPZCBHXKOOTKRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-15-2-4-16(5-3-15)13-27-19(26)25-11-8-17(20(21,22)14-25)12-24-18-6-9-23-10-7-18/h2-7,9-10,17H,8,11-14H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134542442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).