[1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid

C34H37ClF5N7O7 — CID 156807488

About [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid

[1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 156807488) has the molecular formula C34H37ClF5N7O7 and a molecular weight of 786.15 g/mol. Its IUPAC name is [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 156807488
• Molecular Formula: C34H37ClF5N7O7
• Molecular Weight: 786.15 g/mol
• Exact Mass: 785.24
• IUPAC Name: [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid
• SMILES: CNc1ccc(C(=O)N2CCC(C(=O)N3CCN[C@@H](CO)C3)CC2)c(Cl)c1.Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27ClN4O3.C13H9F2N3O2.C2HF3O2/c1-21-14-2-3-16(17(20)10-14)19(27)23-7-4-13(5-8-23)18(26)24-9-6-22-15(11-24)12-25;1-18-9(6-17-11(18)7-19)8-2-3-10(20-5-4-16)13(15)12(8)14;3-2(4,5)1(6)7/h2-3,10,13,15,21-22,25H,4-9,11-12H2,1H3;2-3,6-7H,5H2,1H3;(H,6,7)/t15-;;/m1../s1
• InChIKey: HNOGZOAOGICVIA-QCUBGVIVSA-N
• XLogP: 3.74
• TPSA: 190.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.15
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid (CID 156807488) is [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid is CNc1ccc(C(=O)N2CCC(C(=O)N3CCN[C@@H](CO)C3)CC2)c(Cl)c1.Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C=O.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is HNOGZOAOGICVIA-QCUBGVIVSA-N. The full InChI is InChI=1S/C19H27ClN4O3.C13H9F2N3O2.C2HF3O2/c1-21-14-2-3-16(17(20)10-14)19(27)23-7-4-13(5-8-23)18(26)24-9-6-22-15(11-24)12-25;1-18-9(6-17-11(18)7-19)8-2-3-10(20-5-4-16)13(15)12(8)14;3-2(4,5)1(6)7/h2-3,10,13,15,21-22,25H,4-9,11-12H2,1H3;2-3,6-7H,5H2,1H3;(H,6,7)/t15-;;/m1../s1.

What are the key properties of [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid?

[1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 786.15 g/mol, XLogP of 3.74, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-chloro-4-(methylamino)benzoyl]piperidin-4-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156807488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).