(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate

C21H25F2N3O2 — CID 134554655

IUPAC(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3cccc(C)n3)C(F)(F)C2)cc1
InChIInChI=1S/C21H25F2N3O2/c1-15-6-8-17(9-7-15)13-28-20(27)26-11-10-18(21(22,23)14-26)12-24-19-5-3-4-16(2)25-19/h3-9,18H,10-14H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyQMFLBBRNUQOKDR-GOSISDBHSA-N
MW389.45 g/mol
LogP4.40
Rot. Bonds5

About (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 134554655) 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-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
PubChem CID134554655
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3cccc(C)n3)C(F)(F)C2)cc1
InChIInChI=1S/C21H25F2N3O2/c1-15-6-8-17(9-7-15)13-28-20(27)26-11-10-18(21(22,23)14-26)12-24-19-5-3-4-16(2)25-19/h3-9,18H,10-14H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyQMFLBBRNUQOKDR-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

Analyze (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 10268204
N-ethyl-6-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 24799365
benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71450341
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107516
(4-ethylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134543785
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 139530278
US11407737, Example 26
CID 162764821
benzyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 15152219
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107504
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542324
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134542834
[4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134542888

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate (CID 134554655) is (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@H](CNc3cccc(C)n3)C(F)(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is QMFLBBRNUQOKDR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-15-6-8-17(9-7-15)13-28-20(27)26-11-10-18(21(22,23)14-26)12-24-19-5-3-4-16(2)25-19/h3-9,18H,10-14H2,1-2H3,(H,24,25)/t18-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-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-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134554655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).