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

C18H19F3N4O2 — CID 134543389

IUPAC(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CC[C@H](CNc2ccncn2)C(F)(F)C1
InChIInChI=1S/C18H19F3N4O2/c19-15-3-1-13(2-4-15)10-27-17(26)25-8-6-14(18(20,21)11-25)9-23-16-5-7-22-12-24-16/h1-5,7,12,14H,6,8-11H2,(H,22,23,24)/t14-/m1/s1
InChIKeyMKRNBLQAEGBWQN-CQSZACIVSA-N
MW380.37 g/mol
LogP3.32
Rot. Bonds5

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

(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 134543389) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
PubChem CID134543389
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CC[C@H](CNc2ccncn2)C(F)(F)C1
InChIInChI=1S/C18H19F3N4O2/c19-15-3-1-13(2-4-15)10-27-17(26)25-8-6-14(18(20,21)11-25)9-23-16-5-7-22-12-24-16/h1-5,7,12,14H,6,8-11H2,(H,22,23,24)/t14-/m1/s1
InChIKeyMKRNBLQAEGBWQN-CQSZACIVSA-N
XLogP3.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate (CID 134543389) is (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate is O=C(OCc1ccc(F)cc1)N1CC[C@H](CNc2ccncn2)C(F)(F)C1.
What is the InChIKey of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is MKRNBLQAEGBWQN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-15-3-1-13(2-4-15)10-27-17(26)25-8-6-14(18(20,21)11-25)9-23-16-5-7-22-12-24-16/h1-5,7,12,14H,6,8-11H2,(H,22,23,24)/t14-/m1/s1.
What are the key properties of (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134543389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).