(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate

C21H25F2N3O2 — CID 134542324

IUPAC(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3ccc(C)cn3)C(F)(F)C2)cc1
InChIInChI=1S/C21H25F2N3O2/c1-15-3-6-17(7-4-15)13-28-20(27)26-10-9-18(21(22,23)14-26)12-25-19-8-5-16(2)11-24-19/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyZXQQZAJIVWEFNF-GOSISDBHSA-N
MW389.45 g/mol
LogP4.40
Rot. Bonds5

About (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 134542324) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
PubChem CID134542324
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3ccc(C)cn3)C(F)(F)C2)cc1
InChIInChI=1S/C21H25F2N3O2/c1-15-3-6-17(7-4-15)13-28-20(27)26-10-9-18(21(22,23)14-26)12-25-19-8-5-16(2)11-24-19/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyZXQQZAJIVWEFNF-GOSISDBHSA-N
XLogP4.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate (CID 134542324) is (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@H](CNc3ccc(C)cn3)C(F)(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is ZXQQZAJIVWEFNF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-15-3-6-17(7-4-15)13-28-20(27)26-10-9-18(21(22,23)14-26)12-25-19-8-5-16(2)11-24-19/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,24,25)/t18-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.40, 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-[[(5-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134542324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).