6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one

C22H21F3N6O2 — CID 25143116

IUPAC6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
SMILESO=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)17-2-4-19(26-12-17)31-7-5-30(6-8-31)13-16-11-28-29-20(16)14-1-3-18-15(9-14)10-27-21(32)33-18/h1-4,9,11-12H,5-8,10,13H2,(H,27,32)(H,28,29)
InChIKeyJZKBSUYGGINQQC-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.41
Rot. Bonds4

About 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one

6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (PubChem CID 25143116) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
PubChem CID25143116
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
SMILESO=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)17-2-4-19(26-12-17)31-7-5-30(6-8-31)13-16-11-28-29-20(16)14-1-3-18-15(9-14)10-27-21(32)33-18/h1-4,9,11-12H,5-8,10,13H2,(H,27,32)(H,28,29)
InChIKeyJZKBSUYGGINQQC-UHFFFAOYSA-N
XLogP3.41
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The IUPAC name of 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (CID 25143116) is 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The canonical SMILES for 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is O=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1.
What is the InChIKey of 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The InChIKey is JZKBSUYGGINQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-22(24,25)17-2-4-19(26-12-17)31-7-5-30(6-8-31)13-16-11-28-29-20(16)14-1-3-18-15(9-14)10-27-21(32)33-18/h1-4,9,11-12H,5-8,10,13H2,(H,27,32)(H,28,29).
What are the key properties of 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one has a molecular weight of 458.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 25143116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).