[4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone

C22H26F3N5O3 — CID 172563895

IUPAC[4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(Nc2cc(C3CCOC3)cnc2N)CC1
InChIInChI=1S/C22H26F3N5O3/c23-22(24,25)33-16-1-2-17(18(26)10-16)21(31)30-6-3-15(4-7-30)29-19-9-14(11-28-20(19)27)13-5-8-32-12-13/h1-2,9-11,13,15,29H,3-8,12,26H2,(H2,27,28)
InChIKeyZRUVIRASQVPXLA-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.37
Rot. Bonds5

About [4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone

[4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone (PubChem CID 172563895) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is [4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone
PubChem CID172563895
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name[4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(Nc2cc(C3CCOC3)cnc2N)CC1
InChIInChI=1S/C22H26F3N5O3/c23-22(24,25)33-16-1-2-17(18(26)10-16)21(31)30-6-3-15(4-7-30)29-19-9-14(11-28-20(19)27)13-5-8-32-12-13/h1-2,9-11,13,15,29H,3-8,12,26H2,(H2,27,28)
InChIKeyZRUVIRASQVPXLA-UHFFFAOYSA-N
XLogP3.37
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.37
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 [4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone (CID 172563895) is [4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(Nc2cc(C3CCOC3)cnc2N)CC1.
What is the InChIKey of [4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is ZRUVIRASQVPXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c23-22(24,25)33-16-1-2-17(18(26)10-16)21(31)30-6-3-15(4-7-30)29-19-9-14(11-28-20(19)27)13-5-8-32-12-13/h1-2,9-11,13,15,29H,3-8,12,26H2,(H2,27,28).
What are the key properties of [4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone?
[4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 465.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 172563895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).