(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

C19H22F2N4O2 — CID 134543274

IUPAC(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@@H](CNc3ncccn3)C(F)(F)C2)cc1
InChIInChI=1S/C19H22F2N4O2/c1-14-3-5-15(6-4-14)12-27-18(26)25-10-7-16(19(20,21)13-25)11-24-17-22-8-2-9-23-17/h2-6,8-9,16H,7,10-13H2,1H3,(H,22,23,24)/t16-/m0/s1
InChIKeyDTERKQCKRBDMMH-INIZCTEOSA-N
MW376.41 g/mol
LogP3.49
Rot. Bonds5

About (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 134543274) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID134543274
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@@H](CNc3ncccn3)C(F)(F)C2)cc1
InChIInChI=1S/C19H22F2N4O2/c1-14-3-5-15(6-4-14)12-27-18(26)25-10-7-16(19(20,21)13-25)11-24-17-22-8-2-9-23-17/h2-6,8-9,16H,7,10-13H2,1H3,(H,22,23,24)/t16-/m0/s1
InChIKeyDTERKQCKRBDMMH-INIZCTEOSA-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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (CID 134543274) is (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@@H](CNc3ncccn3)C(F)(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is DTERKQCKRBDMMH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-14-3-5-15(6-4-14)12-27-18(26)25-10-7-16(19(20,21)13-25)11-24-17-22-8-2-9-23-17/h2-6,8-9,16H,7,10-13H2,1H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-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 (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134543274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).