[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

C19H20F4N4O2 — CID 139530278

IUPAC[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(C(F)F)cc1)N1CC[C@H](CNc2ncccn2)C(F)(F)C1
InChIInChI=1S/C19H20F4N4O2/c20-16(21)14-4-2-13(3-5-14)11-29-18(28)27-9-6-15(19(22,23)12-27)10-26-17-24-7-1-8-25-17/h1-5,7-8,15-16H,6,9-12H2,(H,24,25,26)/t15-/m1/s1
InChIKeyFEMZZWDTVCQYBW-OAHLLOKOSA-N
MW412.39 g/mol
LogP4.12
Rot. Bonds6

About [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 139530278) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID139530278
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(C(F)F)cc1)N1CC[C@H](CNc2ncccn2)C(F)(F)C1
InChIInChI=1S/C19H20F4N4O2/c20-16(21)14-4-2-13(3-5-14)11-29-18(28)27-9-6-15(19(22,23)12-27)10-26-17-24-7-1-8-25-17/h1-5,7-8,15-16H,6,9-12H2,(H,24,25,26)/t15-/m1/s1
InChIKeyFEMZZWDTVCQYBW-OAHLLOKOSA-N
XLogP4.12
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (CID 139530278) is [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is O=C(OCc1ccc(C(F)F)cc1)N1CC[C@H](CNc2ncccn2)C(F)(F)C1.
What is the InChIKey of [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is FEMZZWDTVCQYBW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c20-16(21)14-4-2-13(3-5-14)11-29-18(28)27-9-6-15(19(22,23)12-27)10-26-17-24-7-1-8-25-17/h1-5,7-8,15-16H,6,9-12H2,(H,24,25,26)/t15-/m1/s1.
What are the key properties of [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 412.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139530278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).