(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate

C19H21F3N4O2 — CID 134542953

IUPAC(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1cnc(NC[C@H]2CCN(C(=O)OCc3ccc(F)cc3)CC2(F)F)cn1
InChIInChI=1S/C19H21F3N4O2/c1-13-8-24-17(10-23-13)25-9-15-6-7-26(12-19(15,21)22)18(27)28-11-14-2-4-16(20)5-3-14/h2-5,8,10,15H,6-7,9,11-12H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyUBFRXKQJNNNOPB-OAHLLOKOSA-N
MW394.40 g/mol
LogP3.63
Rot. Bonds5

About (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate

(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 134542953) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID134542953
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1cnc(NC[C@H]2CCN(C(=O)OCc3ccc(F)cc3)CC2(F)F)cn1
InChIInChI=1S/C19H21F3N4O2/c1-13-8-24-17(10-23-13)25-9-15-6-7-26(12-19(15,21)22)18(27)28-11-14-2-4-16(20)5-3-14/h2-5,8,10,15H,6-7,9,11-12H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyUBFRXKQJNNNOPB-OAHLLOKOSA-N
XLogP3.63
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 134542953) is (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate is Cc1cnc(NC[C@H]2CCN(C(=O)OCc3ccc(F)cc3)CC2(F)F)cn1.
What is the InChIKey of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is UBFRXKQJNNNOPB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-13-8-24-17(10-23-13)25-9-15-6-7-26(12-19(15,21)22)18(27)28-11-14-2-4-16(20)5-3-14/h2-5,8,10,15H,6-7,9,11-12H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 394.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134542953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).