[2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone

C21H25F5N4O — CID 46931300

IUPAC[2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(c1cnc(NC23CC4CC(CC(C4)C2)C3)nc1C(F)(F)F)N1CCC(F)(F)CC1
InChIInChI=1S/C21H25F5N4O/c22-20(23)1-3-30(4-2-20)17(31)15-11-27-18(28-16(15)21(24,25)26)29-19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,1-10H2,(H,27,28,29)
InChIKeyWTGONXKHLMTEHN-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.75
Rot. Bonds3

About [2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone

[2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 46931300) has the molecular formula C21H25F5N4O and a molecular weight of 444.45 g/mol. Its IUPAC name is [2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID46931300
Molecular FormulaC21H25F5N4O
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name[2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(c1cnc(NC23CC4CC(CC(C4)C2)C3)nc1C(F)(F)F)N1CCC(F)(F)CC1
InChIInChI=1S/C21H25F5N4O/c22-20(23)1-3-30(4-2-20)17(31)15-11-27-18(28-16(15)21(24,25)26)29-19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,1-10H2,(H,27,28,29)
InChIKeyWTGONXKHLMTEHN-UHFFFAOYSA-N
XLogP4.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 46931300) is [2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone is O=C(c1cnc(NC23CC4CC(CC(C4)C2)C3)nc1C(F)(F)F)N1CCC(F)(F)CC1.
What is the InChIKey of [2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is WTGONXKHLMTEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5N4O/c22-20(23)1-3-30(4-2-20)17(31)15-11-27-18(28-16(15)21(24,25)26)29-19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,1-10H2,(H,27,28,29).
What are the key properties of [2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 444.45 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 46931300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).