[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone

C20H22F3N5O3 — CID 162748741

IUPAC[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(O)(c2ccnc(NC3CC3)n2)CC1
InChIInChI=1S/C20H22F3N5O3/c21-20(22,23)31-13-3-4-14(15(24)11-13)17(29)28-9-6-19(30,7-10-28)16-5-8-25-18(27-16)26-12-1-2-12/h3-5,8,11-12,30H,1-2,6-7,9-10,24H2,(H,25,26,27)
InChIKeySTKSOTFUVFCOSF-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.66
Rot. Bonds5

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone (PubChem CID 162748741) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone
PubChem CID162748741
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(O)(c2ccnc(NC3CC3)n2)CC1
InChIInChI=1S/C20H22F3N5O3/c21-20(22,23)31-13-3-4-14(15(24)11-13)17(29)28-9-6-19(30,7-10-28)16-5-8-25-18(27-16)26-12-1-2-12/h3-5,8,11-12,30H,1-2,6-7,9-10,24H2,(H,25,26,27)
InChIKeySTKSOTFUVFCOSF-UHFFFAOYSA-N
XLogP2.66
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone (CID 162748741) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(O)(c2ccnc(NC3CC3)n2)CC1.
What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is STKSOTFUVFCOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c21-20(22,23)31-13-3-4-14(15(24)11-13)17(29)28-9-6-19(30,7-10-28)16-5-8-25-18(27-16)26-12-1-2-12/h3-5,8,11-12,30H,1-2,6-7,9-10,24H2,(H,25,26,27).
What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone?
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 437.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 162748741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).