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

C19H20F4N4O2 — CID 134542888

IUPAC[4-(difluoromethyl)phenyl]methyl (4S)-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-/m0/s1
InChIKeyFEMZZWDTVCQYBW-HNNXBMFYSA-N
MW412.39 g/mol
LogP4.12
Rot. Bonds6

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

[4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 134542888) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is [4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID134542888
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name[4-(difluoromethyl)phenyl]methyl (4S)-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-/m0/s1
InChIKeyFEMZZWDTVCQYBW-HNNXBMFYSA-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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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-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554617
(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-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 162371483
(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 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 145200383
tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 134554642
(4-ethenylphenyl)methyl 4,4-difluoro-2-(pyrimidin-2-ylamino)-6-azaspiro[2.5]octane-6-carboxylate
CID 163577061
(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 147518639
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 161191497

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of [4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (CID 134542888) is [4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for [4-(difluoromethyl)phenyl]methyl (4S)-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 (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is FEMZZWDTVCQYBW-HNNXBMFYSA-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-/m0/s1.
What are the key properties of [4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
[4-(difluoromethyl)phenyl]methyl (4S)-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 (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134542888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).