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

C24H21F6N5O2 — CID 160626409

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

6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one (PubChem CID 160626409) has the molecular formula C24H21F6N5O2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one.

Molecular Properties

• Compound Name: 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one
• PubChem CID: 160626409
• Molecular Formula: C24H21F6N5O2
• Molecular Weight: 525.45 g/mol
• Exact Mass: 525.16
• IUPAC Name: 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one
• SMILES: O=C1CCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](C(F)(F)F)C3)ccc2O1
• InChI: InChI=1S/C24H21F6N5O2/c25-23(26,27)17-3-5-20(31-11-17)35-8-7-34(13-19(35)24(28,29)30)12-16-10-32-33-22(16)15-1-4-18-14(9-15)2-6-21(36)37-18/h1,3-5,9-11,19H,2,6-8,12-13H2,(H,32,33)/t19-/m0/s1
• InChIKey: RHIXFKDTOSWTED-IBGZPJMESA-N
• XLogP: 4.60
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one?

The IUPAC name of 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one (CID 160626409) is 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one.

What is the SMILES notation for 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one?

The canonical SMILES for 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one is O=C1CCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](C(F)(F)F)C3)ccc2O1.

What is the InChIKey of 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one?

The InChIKey is RHIXFKDTOSWTED-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21F6N5O2/c25-23(26,27)17-3-5-20(31-11-17)35-8-7-34(13-19(35)24(28,29)30)12-16-10-32-33-22(16)15-1-4-18-14(9-15)2-6-21(36)37-18/h1,3-5,9-11,19H,2,6-8,12-13H2,(H,32,33)/t19-/m0/s1.

What are the key properties of 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one?

6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one has a molecular weight of 525.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[(3S)-3-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 160626409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).