2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C28H30ClF6N5O5 — CID 117077566

About 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077566) has the molecular formula C28H30ClF6N5O5 and a molecular weight of 666.02 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077566
• Molecular Formula: C28H30ClF6N5O5
• Molecular Weight: 666.02 g/mol
• Exact Mass: 665.18
• IUPAC Name: 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C1CCN(c2cc(-c3cn[nH]c3)ccc2NC(=O)Cc2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28ClN5O.2C2HF3O2/c1-29(2)21-8-10-30(11-9-21)23-14-18(19-15-26-27-16-19)6-7-22(23)28-24(31)13-17-4-3-5-20(25)12-17;2*3-2(4,5)1(6)7/h3-7,12,14-16,21H,8-11,13H2,1-2H3,(H,26,27)(H,28,31);2*(H,6,7)
• InChIKey: CFEFLSHXOLLJSW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 138.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.02
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 117077566) is 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C1CCN(c2cc(-c3cn[nH]c3)ccc2NC(=O)Cc2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CFEFLSHXOLLJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O.2C2HF3O2/c1-29(2)21-8-10-30(11-9-21)23-14-18(19-15-26-27-16-19)6-7-22(23)28-24(31)13-17-4-3-5-20(25)12-17;2*3-2(4,5)1(6)7/h3-7,12,14-16,21H,8-11,13H2,1-2H3,(H,26,27)(H,28,31);2*(H,6,7).

What are the key properties of 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 666.02 g/mol, XLogP of 5.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).