[1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate

C20H24F2N4O3 — CID 69117825

IUPAC[1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)OC1CCN(c2cc(-c3ccccc3C(F)F)ncn2)CC1
InChIInChI=1S/C20H24F2N4O3/c1-28-11-8-23-20(27)29-14-6-9-26(10-7-14)18-12-17(24-13-25-18)15-4-2-3-5-16(15)19(21)22/h2-5,12-14,19H,6-11H2,1H3,(H,23,27)
InChIKeyYFAQRJGEGYMNLT-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.42
Rot. Bonds7

About [1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate

[1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate (PubChem CID 69117825) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is [1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate
PubChem CID69117825
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name[1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)OC1CCN(c2cc(-c3ccccc3C(F)F)ncn2)CC1
InChIInChI=1S/C20H24F2N4O3/c1-28-11-8-23-20(27)29-14-6-9-26(10-7-14)18-12-17(24-13-25-18)15-4-2-3-5-16(15)19(21)22/h2-5,12-14,19H,6-11H2,1H3,(H,23,27)
InChIKeyYFAQRJGEGYMNLT-UHFFFAOYSA-N
XLogP3.42
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate (CID 69117825) is [1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate is COCCNC(=O)OC1CCN(c2cc(-c3ccccc3C(F)F)ncn2)CC1.
What is the InChIKey of [1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate?
The InChIKey is YFAQRJGEGYMNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-28-11-8-23-20(27)29-14-6-9-26(10-7-14)18-12-17(24-13-25-18)15-4-2-3-5-16(15)19(21)22/h2-5,12-14,19H,6-11H2,1H3,(H,23,27).
What are the key properties of [1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate?
[1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate has a molecular weight of 406.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[2-(difluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 69117825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).