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

C29H23ClF7N3O5 — CID 170105453

IUPAC4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde
SMILESCNc1ccc(-c2cc(C(F)(F)F)ccc2F)cc1C(=O)N1CCN(C(=O)COc2ccc(OC(F)(F)F)cc2Cl)CC1C=O
InChIInChI=1S/C29H23ClF7N3O5/c1-38-24-6-2-16(20-11-17(28(32,33)34)3-5-23(20)31)10-21(24)27(43)40-9-8-39(13-18(40)14-41)26(42)15-44-25-7-4-19(12-22(25)30)45-29(35,36)37/h2-7,10-12,14,18,38H,8-9,13,15H2,1H3
InChIKeyGUJKKVPVMPPPQT-UHFFFAOYSA-N
MW661.96 g/mol
LogP6.04
Rot. Bonds8

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

4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde (PubChem CID 170105453) has the molecular formula C29H23ClF7N3O5 and a molecular weight of 661.96 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde
PubChem CID170105453
Molecular FormulaC29H23ClF7N3O5
Molecular Weight661.96 g/mol
Exact Mass661.12
IUPAC Name4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde
SMILESCNc1ccc(-c2cc(C(F)(F)F)ccc2F)cc1C(=O)N1CCN(C(=O)COc2ccc(OC(F)(F)F)cc2Cl)CC1C=O
InChIInChI=1S/C29H23ClF7N3O5/c1-38-24-6-2-16(20-11-17(28(32,33)34)3-5-23(20)31)10-21(24)27(43)40-9-8-39(13-18(40)14-41)26(42)15-44-25-7-4-19(12-22(25)30)45-29(35,36)37/h2-7,10-12,14,18,38H,8-9,13,15H2,1H3
InChIKeyGUJKKVPVMPPPQT-UHFFFAOYSA-N
XLogP6.04
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.96
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
CID 170105621
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-[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
3-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 170105526
tert-butyl 4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperazine-1-carboxylate
CID 169133579
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533425
3-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133605
[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134700123
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone
CID 22264713
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde?
The IUPAC name of 4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde (CID 170105453) is 4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde?
The canonical SMILES for 4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde is CNc1ccc(-c2cc(C(F)(F)F)ccc2F)cc1C(=O)N1CCN(C(=O)COc2ccc(OC(F)(F)F)cc2Cl)CC1C=O.
What is the InChIKey of 4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde?
The InChIKey is GUJKKVPVMPPPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF7N3O5/c1-38-24-6-2-16(20-11-17(28(32,33)34)3-5-23(20)31)10-21(24)27(43)40-9-8-39(13-18(40)14-41)26(42)15-44-25-7-4-19(12-22(25)30)45-29(35,36)37/h2-7,10-12,14,18,38H,8-9,13,15H2,1H3.
What are the key properties of 4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde?
4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde has a molecular weight of 661.96 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 170105453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).