2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide

C25H29ClF3N3O3 — CID 4992020

IUPAC2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)c2ccc(OC(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C25H29ClF3N3O3/c1-3-17-7-5-8-18(4-2)23(17)30-22(33)16-31-11-6-12-32(14-13-31)24(34)19-9-10-21(20(26)15-19)35-25(27,28)29/h5,7-10,15H,3-4,6,11-14,16H2,1-2H3,(H,30,33)
InChIKeyZPHPIKJCDVPNBT-UHFFFAOYSA-N
MW511.97 g/mol
LogP5.15
Rot. Bonds7

About 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide

2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 4992020) has the molecular formula C25H29ClF3N3O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
PubChem CID4992020
Molecular FormulaC25H29ClF3N3O3
Molecular Weight511.97 g/mol
Exact Mass511.18
IUPAC Name2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)c2ccc(OC(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C25H29ClF3N3O3/c1-3-17-7-5-8-18(4-2)23(17)30-22(33)16-31-11-6-12-32(14-13-31)24(34)19-9-10-21(20(26)15-19)35-25(27,28)29/h5,7-10,15H,3-4,6,11-14,16H2,1-2H3,(H,30,33)
InChIKeyZPHPIKJCDVPNBT-UHFFFAOYSA-N
XLogP5.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 74224973
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55543337
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3853860
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-[2-chloro-6-(trifluoromethyl)phenyl]acetamide
CID 55552778
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
N-(2-chlorophenyl)-2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29161563
4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
CID 5005899
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 74229360
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(azetidine-1-carbonyl)-2-chlorophenyl]methyl]piperazine-1-carboxylate
CID 71656218
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 27851906
(2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 3559790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide (CID 4992020) is 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)c2ccc(OC(F)(F)F)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is ZPHPIKJCDVPNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O3/c1-3-17-7-5-8-18(4-2)23(17)30-22(33)16-31-11-6-12-32(14-13-31)24(34)19-9-10-21(20(26)15-19)35-25(27,28)29/h5,7-10,15H,3-4,6,11-14,16H2,1-2H3,(H,30,33).
What are the key properties of 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 511.97 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 4992020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).