(4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate

C21H23F2N5O2 — CID 134554617

IUPAC(4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCC(CNc3nc4ccccn4n3)C(F)(F)C2)cc1
InChIInChI=1S/C21H23F2N5O2/c1-15-5-7-16(8-6-15)13-30-20(29)27-11-9-17(21(22,23)14-27)12-24-19-25-18-4-2-3-10-28(18)26-19/h2-8,10,17H,9,11-14H2,1H3,(H,24,26)
InChIKeyOUCYNWHQWAGIGA-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.74
Rot. Bonds5

About (4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 134554617) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID134554617
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name(4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCC(CNc3nc4ccccn4n3)C(F)(F)C2)cc1
InChIInChI=1S/C21H23F2N5O2/c1-15-5-7-16(8-6-15)13-30-20(29)27-11-9-17(21(22,23)14-27)12-24-19-25-18-4-2-3-10-28(18)26-19/h2-8,10,17H,9,11-14H2,1H3,(H,24,26)
InChIKeyOUCYNWHQWAGIGA-UHFFFAOYSA-N
XLogP3.74
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-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
(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid
CID 134543454
(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 (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 161191497
2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 175189314
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
CID 76581180

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate (CID 134554617) is (4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CCC(CNc3nc4ccccn4n3)C(F)(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is OUCYNWHQWAGIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-15-5-7-16(8-6-15)13-30-20(29)27-11-9-17(21(22,23)14-27)12-24-19-25-18-4-2-3-10-28(18)26-19/h2-8,10,17H,9,11-14H2,1H3,(H,24,26).
What are the key properties of (4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134554617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).