(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate

C18H19F3N4O2 — CID 134543662

IUPAC(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CC[C@@H](CNc2cccnn2)C(F)(F)C1
InChIInChI=1S/C18H19F3N4O2/c19-15-5-3-13(4-6-15)11-27-17(26)25-9-7-14(18(20,21)12-25)10-22-16-2-1-8-23-24-16/h1-6,8,14H,7,9-12H2,(H,22,24)/t14-/m0/s1
InChIKeyZSRKDBHXRJKMJG-AWEZNQCLSA-N
MW380.37 g/mol
LogP3.32
Rot. Bonds5

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

(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 134543662) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate
PubChem CID134543662
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CC[C@@H](CNc2cccnn2)C(F)(F)C1
InChIInChI=1S/C18H19F3N4O2/c19-15-5-3-13(4-6-15)11-27-17(26)25-9-7-14(18(20,21)12-25)10-22-16-2-1-8-23-24-16/h1-6,8,14H,7,9-12H2,(H,22,24)/t14-/m0/s1
InChIKeyZSRKDBHXRJKMJG-AWEZNQCLSA-N
XLogP3.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate (CID 134543662) is (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate is O=C(OCc1ccc(F)cc1)N1CC[C@@H](CNc2cccnn2)C(F)(F)C1.
What is the InChIKey of (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is ZSRKDBHXRJKMJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-15-5-3-13(4-6-15)11-27-17(26)25-9-7-14(18(20,21)12-25)10-22-16-2-1-8-23-24-16/h1-6,8,14H,7,9-12H2,(H,22,24)/t14-/m0/s1.
What are the key properties of (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate?
(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[(pyridazin-3-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134543662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).