1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C31H33F6N5O3 — CID 10211508

About 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 10211508) has the molecular formula C31H33F6N5O3 and a molecular weight of 637.63 g/mol. Its IUPAC name is 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 10211508
• Molecular Formula: C31H33F6N5O3
• Molecular Weight: 637.63 g/mol
• Exact Mass: 637.25
• IUPAC Name: 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(C3Nc4cc(C(F)(F)F)ccc4O3)CC2)C1
• InChI: InChI=1S/C31H33F6N5O3/c1-18(43)41-13-10-26-24(17-41)28(19-2-4-21(5-3-19)30(32,33)34)39-42(26)16-23(44)15-40-11-8-20(9-12-40)29-38-25-14-22(31(35,36)37)6-7-27(25)45-29/h2-7,14,20,23,29,38,44H,8-13,15-17H2,1H3
• InChIKey: CWRDEVOLXFILRX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 10211508) is 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(C3Nc4cc(C(F)(F)F)ccc4O3)CC2)C1.

What is the InChIKey of 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is CWRDEVOLXFILRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N5O3/c1-18(43)41-13-10-26-24(17-41)28(19-2-4-21(5-3-19)30(32,33)34)39-42(26)16-23(44)15-40-11-8-20(9-12-40)29-38-25-14-22(31(35,36)37)6-7-27(25)45-29/h2-7,14,20,23,29,38,44H,8-13,15-17H2,1H3.

What are the key properties of 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 637.63 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazol-2-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 10211508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).