(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid

C20H24F3N3O5S — CID 134543454

IUPAC(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(OCc1ccc(F)cc1)N1CC[C@H](CNc2ccncc2)C(F)(F)C1
InChIInChI=1S/C19H20F3N3O2.CH4O3S/c20-16-3-1-14(2-4-16)12-27-18(26)25-10-7-15(19(21,22)13-25)11-24-17-5-8-23-9-6-17;1-5(2,3)4/h1-6,8-9,15H,7,10-13H2,(H,23,24);1H3,(H,2,3,4)/t15-;/m1./s1
InChIKeyUMPIGAOLROHTGK-XFULWGLBSA-N
MW475.49 g/mol
LogP3.43
Rot. Bonds5

About (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid

(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid (PubChem CID 134543454) has the molecular formula C20H24F3N3O5S and a molecular weight of 475.49 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid
PubChem CID134543454
Molecular FormulaC20H24F3N3O5S
Molecular Weight475.49 g/mol
Exact Mass475.14
IUPAC Name(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(OCc1ccc(F)cc1)N1CC[C@H](CNc2ccncc2)C(F)(F)C1
InChIInChI=1S/C19H20F3N3O2.CH4O3S/c20-16-3-1-14(2-4-16)12-27-18(26)25-10-7-15(19(21,22)13-25)11-24-17-5-8-23-9-6-17;1-5(2,3)4/h1-6,8-9,15H,7,10-13H2,(H,23,24);1H3,(H,2,3,4)/t15-;/m1./s1
InChIKeyUMPIGAOLROHTGK-XFULWGLBSA-N
XLogP3.43
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl 3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554650
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554649
[4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134542888
(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560
(4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554617
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 147518639
(4-ethenylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 163928752
(4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 145200383
(4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 162371483
2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134543776
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 161191497

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid?
The IUPAC name of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid (CID 134543454) is (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid.
What is the SMILES notation for (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid?
The canonical SMILES for (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid is CS(=O)(=O)O.O=C(OCc1ccc(F)cc1)N1CC[C@H](CNc2ccncc2)C(F)(F)C1.
What is the InChIKey of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid?
The InChIKey is UMPIGAOLROHTGK-XFULWGLBSA-N. The full InChI is InChI=1S/C19H20F3N3O2.CH4O3S/c20-16-3-1-14(2-4-16)12-27-18(26)25-10-7-15(19(21,22)13-25)11-24-17-5-8-23-9-6-17;1-5(2,3)4/h1-6,8-9,15H,7,10-13H2,(H,23,24);1H3,(H,2,3,4)/t15-;/m1./s1.
What are the key properties of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid?
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid has a molecular weight of 475.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid is sourced from PubChem (CID 134543454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).