6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione

C23H21F3N6O3 — CID 25142837

IUPAC6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione
SMILESC[C@H]1CN(Cc2cn[nH]c2-c2ccc3oc(=O)[nH]c(=O)c3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H21F3N6O3/c1-13-11-31(6-7-32(13)19-5-3-16(10-27-19)23(24,25)26)12-15-9-28-30-20(15)14-2-4-18-17(8-14)21(33)29-22(34)35-18/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,28,30)(H,29,33,34)/t13-/m0/s1
InChIKeyKTSDTVXRXOYNGI-ZDUSSCGKSA-N
MW486.45 g/mol
LogP3.00
Rot. Bonds4

About 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione

6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione (PubChem CID 25142837) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione
PubChem CID25142837
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione
SMILESC[C@H]1CN(Cc2cn[nH]c2-c2ccc3oc(=O)[nH]c(=O)c3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H21F3N6O3/c1-13-11-31(6-7-32(13)19-5-3-16(10-27-19)23(24,25)26)12-15-9-28-30-20(15)14-2-4-18-17(8-14)21(33)29-22(34)35-18/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,28,30)(H,29,33,34)/t13-/m0/s1
InChIKeyKTSDTVXRXOYNGI-ZDUSSCGKSA-N
XLogP3.00
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione?
The IUPAC name of 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione (CID 25142837) is 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione.
What is the SMILES notation for 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione?
The canonical SMILES for 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione is C[C@H]1CN(Cc2cn[nH]c2-c2ccc3oc(=O)[nH]c(=O)c3c2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione?
The InChIKey is KTSDTVXRXOYNGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-13-11-31(6-7-32(13)19-5-3-16(10-27-19)23(24,25)26)12-15-9-28-30-20(15)14-2-4-18-17(8-14)21(33)29-22(34)35-18/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,28,30)(H,29,33,34)/t13-/m0/s1.
What are the key properties of 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione?
6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione has a molecular weight of 486.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1,3-benzoxazine-2,4-dione is sourced from PubChem (CID 25142837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).