[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone

C20H23F5N4O2 — CID 58168793

IUPAC[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(NC23CC4CC(F)(CC(F)(C4)C2)C3)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C20H23F5N4O2/c21-17-5-12-6-18(22,9-17)11-19(7-12,10-17)28-16-26-8-13(14(27-16)20(23,24)25)15(30)29-1-3-31-4-2-29/h8,12H,1-7,9-11H2,(H,26,27,28)
InChIKeyKDBKLCOSKSIIHA-UHFFFAOYSA-N
MW446.42 g/mol
LogP3.53
Rot. Bonds3

About [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone

[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 58168793) has the molecular formula C20H23F5N4O2 and a molecular weight of 446.42 g/mol. Its IUPAC name is [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID58168793
Molecular FormulaC20H23F5N4O2
Molecular Weight446.42 g/mol
Exact Mass446.17
IUPAC Name[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(NC23CC4CC(F)(CC(F)(C4)C2)C3)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C20H23F5N4O2/c21-17-5-12-6-18(22,9-17)11-19(7-12,10-17)28-16-26-8-13(14(27-16)20(23,24)25)15(30)29-1-3-31-4-2-29/h8,12H,1-7,9-11H2,(H,26,27,28)
InChIKeyKDBKLCOSKSIIHA-UHFFFAOYSA-N
XLogP3.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 58168793) is [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is O=C(c1cnc(NC23CC4CC(F)(CC(F)(C4)C2)C3)nc1C(F)(F)F)N1CCOCC1.
What is the InChIKey of [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is KDBKLCOSKSIIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F5N4O2/c21-17-5-12-6-18(22,9-17)11-19(7-12,10-17)28-16-26-8-13(14(27-16)20(23,24)25)15(30)29-1-3-31-4-2-29/h8,12H,1-7,9-11H2,(H,26,27,28).
What are the key properties of [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 446.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58168793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).