N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C22H30F3N5O2Si — CID 155632603

IUPACN-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(NC(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)nc1
InChIInChI=1S/C22H30F3N5O2Si/c1-21(2,3)33(4,5)32-17-6-7-18(27-15-17)28-20(31)30-12-10-29(11-13-30)19-14-16(8-9-26-19)22(23,24)25/h6-9,14-15H,10-13H2,1-5H3,(H,27,28,31)
InChIKeyACGBXKBYXOHHJC-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.23
Rot. Bonds4

About N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 155632603) has the molecular formula C22H30F3N5O2Si and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID155632603
Molecular FormulaC22H30F3N5O2Si
Molecular Weight481.60 g/mol
Exact Mass481.21
IUPAC NameN-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(NC(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)nc1
InChIInChI=1S/C22H30F3N5O2Si/c1-21(2,3)33(4,5)32-17-6-7-18(27-15-17)28-20(31)30-12-10-29(11-13-30)19-14-16(8-9-26-19)22(23,24)25/h6-9,14-15H,10-13H2,1-5H3,(H,27,28,31)
InChIKeyACGBXKBYXOHHJC-UHFFFAOYSA-N
XLogP5.23
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 155632603) is N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is CC(C)(C)[Si](C)(C)Oc1ccc(NC(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)nc1.
What is the InChIKey of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is ACGBXKBYXOHHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O2Si/c1-21(2,3)33(4,5)32-17-6-7-18(27-15-17)28-20(31)30-12-10-29(11-13-30)19-14-16(8-9-26-19)22(23,24)25/h6-9,14-15H,10-13H2,1-5H3,(H,27,28,31).
What are the key properties of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 155632603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).