4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde

C30H26ClF6N3O4 — CID 170105621

IUPAC4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
SMILESCNc1ccc(-c2cc(C(F)(F)F)ccc2C)cc1C(=O)N1CCN(C(=O)COc2ccc(C(F)(F)F)cc2Cl)CC1C=O
InChIInChI=1S/C30H26ClF6N3O4/c1-17-3-5-19(29(32,33)34)12-22(17)18-4-7-25(38-2)23(11-18)28(43)40-10-9-39(14-21(40)15-41)27(42)16-44-26-8-6-20(13-24(26)31)30(35,36)37/h3-8,11-13,15,21,38H,9-10,14,16H2,1-2H3
InChIKeyYHORYBLMDUCWQI-UHFFFAOYSA-N
MW642.00 g/mol
LogP6.33
Rot. Bonds7

About 4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde

4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde (PubChem CID 170105621) has the molecular formula C30H26ClF6N3O4 and a molecular weight of 642.00 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
PubChem CID170105621
Molecular FormulaC30H26ClF6N3O4
Molecular Weight642.00 g/mol
Exact Mass641.15
IUPAC Name4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
SMILESCNc1ccc(-c2cc(C(F)(F)F)ccc2C)cc1C(=O)N1CCN(C(=O)COc2ccc(C(F)(F)F)cc2Cl)CC1C=O
InChIInChI=1S/C30H26ClF6N3O4/c1-17-3-5-19(29(32,33)34)12-22(17)18-4-7-25(38-2)23(11-18)28(43)40-10-9-39(14-21(40)15-41)27(42)16-44-26-8-6-20(13-24(26)31)30(35,36)37/h3-8,11-13,15,21,38H,9-10,14,16H2,1-2H3
InChIKeyYHORYBLMDUCWQI-UHFFFAOYSA-N
XLogP6.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.00
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde
CID 170105453
1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde
CID 169133757
4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
CID 170105292
1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde
CID 170106015
1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde
CID 170105180
(4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133616
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8909162
2-(2,4-dichlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 108536090
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone
CID 22264713
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
2-(2-phenylphenoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 46423310

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde?
The IUPAC name of 4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde (CID 170105621) is 4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde?
The canonical SMILES for 4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde is CNc1ccc(-c2cc(C(F)(F)F)ccc2C)cc1C(=O)N1CCN(C(=O)COc2ccc(C(F)(F)F)cc2Cl)CC1C=O.
What is the InChIKey of 4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde?
The InChIKey is YHORYBLMDUCWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF6N3O4/c1-17-3-5-19(29(32,33)34)12-22(17)18-4-7-25(38-2)23(11-18)28(43)40-10-9-39(14-21(40)15-41)27(42)16-44-26-8-6-20(13-24(26)31)30(35,36)37/h3-8,11-13,15,21,38H,9-10,14,16H2,1-2H3.
What are the key properties of 4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde?
4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde has a molecular weight of 642.00 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 170105621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).