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

C23H23F3N6O2 — CID 25142973

IUPAC6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
SMILESC[C@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H23F3N6O2/c1-14-12-31(6-7-32(14)20-5-3-18(11-27-20)23(24,25)26)13-17-10-29-30-21(17)15-2-4-19-16(8-15)9-28-22(33)34-19/h2-5,8,10-11,14H,6-7,9,12-13H2,1H3,(H,28,33)(H,29,30)/t14-/m0/s1
InChIKeyYRBQMVLKROEXIB-AWEZNQCLSA-N
MW472.47 g/mol
LogP3.80
Rot. Bonds4

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

6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (PubChem CID 25142973) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 6-[4-[[(3S)-3-methyl-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-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
PubChem CID25142973
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
SMILESC[C@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H23F3N6O2/c1-14-12-31(6-7-32(14)20-5-3-18(11-27-20)23(24,25)26)13-17-10-29-30-21(17)15-2-4-19-16(8-15)9-28-22(33)34-19/h2-5,8,10-11,14H,6-7,9,12-13H2,1H3,(H,28,33)(H,29,30)/t14-/m0/s1
InChIKeyYRBQMVLKROEXIB-AWEZNQCLSA-N
XLogP3.80
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-3,4-dihydro-1,3-benzoxazin-2-one?
The IUPAC name of 6-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (CID 25142973) is 6-[4-[[(3S)-3-methyl-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-[[(3S)-3-methyl-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-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is C[C@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)O3)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]-3,4-dihydro-1,3-benzoxazin-2-one?
The InChIKey is YRBQMVLKROEXIB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-14-12-31(6-7-32(14)20-5-3-18(11-27-20)23(24,25)26)13-17-10-29-30-21(17)15-2-4-19-16(8-15)9-28-22(33)34-19/h2-5,8,10-11,14H,6-7,9,12-13H2,1H3,(H,28,33)(H,29,30)/t14-/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]-3,4-dihydro-1,3-benzoxazin-2-one?
6-[4-[[(3S)-3-methyl-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 472.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3,4-dihydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 25142973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).