1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde

About 1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde

1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde (PubChem CID 169133757) has the molecular formula C31H26F9N3O5 and a molecular weight of 691.55 g/mol. Its IUPAC name is 1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name	1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde
PubChem CID	169133757
Molecular Formula	C31H26F9N3O5
Molecular Weight	691.55 g/mol
Exact Mass	691.17
IUPAC Name	1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde
SMILES	CNc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(=O)N1CCN(C(=O)COc2ccc(OC(F)(F)F)cc2C)CC1C=O
InChI	InChI=1S/C31H26F9N3O5/c1-17-9-23(48-31(38,39)40)4-6-26(17)47-16-27(45)42-7-8-43(22(14-42)15-44)28(46)24-12-18(3-5-25(24)41-2)19-10-20(29(32,33)34)13-21(11-19)30(35,36)37/h3-6,9-13,15,22,41H,7-8,14,16H2,1-2H3
InChIKey	ZACYXVXKAPSCKX-UHFFFAOYSA-N
XLogP	6.57
TPSA	88.18 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.55
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde?

The IUPAC name of 1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde (CID 169133757) is 1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde.

What is the SMILES notation for 1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde?

The canonical SMILES for 1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde is CNc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(=O)N1CCN(C(=O)COc2ccc(OC(F)(F)F)cc2C)CC1C=O.

What is the InChIKey of 1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde?

The InChIKey is ZACYXVXKAPSCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F9N3O5/c1-17-9-23(48-31(38,39)40)4-6-26(17)47-16-27(45)42-7-8-43(22(14-42)15-44)28(46)24-12-18(3-5-25(24)41-2)19-10-20(29(32,33)34)13-21(11-19)30(35,36)37/h3-6,9-13,15,22,41H,7-8,14,16H2,1-2H3.

What are the key properties of 1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde?

1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde has a molecular weight of 691.55 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 169133757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).