N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C27H27F3N4O2 — CID 59339629

About N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 59339629) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 59339629
• Molecular Formula: C27H27F3N4O2
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.21
• IUPAC Name: N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
• SMILES: C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(CN(C)C)cc2)c1)c1ccccc1
• InChI: InChI=1S/C27H27F3N4O2/c1-18(32-26(35)27(28,29)30)25(20-7-5-4-6-8-20)36-23-13-14-24-21(15-23)16-31-34(24)22-11-9-19(10-12-22)17-33(2)3/h4-16,18,25H,17H2,1-3H3,(H,32,35)/t18-,25-/m0/s1
• InChIKey: OPQWABIMQCIRNP-BVZFJXPGSA-N
• XLogP: 5.27
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 59339629) is N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(CN(C)C)cc2)c1)c1ccccc1.

What is the InChIKey of N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is OPQWABIMQCIRNP-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-18(32-26(35)27(28,29)30)25(20-7-5-4-6-8-20)36-23-13-14-24-21(15-23)16-31-34(24)22-11-9-19(10-12-22)17-33(2)3/h4-16,18,25H,17H2,1-3H3,(H,32,35)/t18-,25-/m0/s1.

What are the key properties of N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?

N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 496.53 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59339629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).