(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate

C19H22F2N4O2 — CID 134543015

IUPAC(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3ccncn3)C(F)(F)C2)cc1
InChIInChI=1S/C19H22F2N4O2/c1-14-2-4-15(5-3-14)11-27-18(26)25-9-7-16(19(20,21)12-25)10-23-17-6-8-22-13-24-17/h2-6,8,13,16H,7,9-12H2,1H3,(H,22,23,24)/t16-/m1/s1
InChIKeyXKJROPAKQQWYSK-MRXNPFEDSA-N
MW376.41 g/mol
LogP3.49
Rot. Bonds5

About (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 134543015) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
PubChem CID134543015
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3ccncn3)C(F)(F)C2)cc1
InChIInChI=1S/C19H22F2N4O2/c1-14-2-4-15(5-3-14)11-27-18(26)25-9-7-16(19(20,21)12-25)10-23-17-6-8-22-13-24-17/h2-6,8,13,16H,7,9-12H2,1H3,(H,22,23,24)/t16-/m1/s1
InChIKeyXKJROPAKQQWYSK-MRXNPFEDSA-N
XLogP3.49
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Rislenemdaz
CID 11394238
4-Methylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 9881090
Benzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 9923385
Benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 10268204
Benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
CID 10268255
4-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 10269028
1-Piperidinecarboxylic acid, 3-fluoro-4-((2-pyrimidinylamino)methyl)-, (4-methylphenyl)methyl ester, (3R,4S)-
CID 11462488
((+/-)-1-Phenethyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109389
4-(pyrimidin-2-yloxy)-N-(2-(trifluoromethoxy)benzyl)piperidine-1-carboxamide
CID 46871778
Mutant IDH1-IN-2
CID 71515481
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107516
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrazin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107570

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate (CID 134543015) is (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@H](CNc3ccncn3)C(F)(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is XKJROPAKQQWYSK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-14-2-4-15(5-3-14)11-27-18(26)25-9-7-16(19(20,21)12-25)10-23-17-6-8-22-13-24-17/h2-6,8,13,16H,7,9-12H2,1H3,(H,22,23,24)/t16-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134543015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).