N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide

C22H27F4N5O2 — CID 112820675

IUPACN,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)CC1
InChIInChI=1S/C22H27F4N5O2/c1-3-29(4-2)19(32)15-28-10-7-11-30(13-12-28)21(33)16-14-27-31(20(16)22(24,25)26)18-9-6-5-8-17(18)23/h5-6,8-9,14H,3-4,7,10-13,15H2,1-2H3
InChIKeyYHKLZCIXFMILLQ-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.05
Rot. Bonds6

About N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 112820675) has the molecular formula C22H27F4N5O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID112820675
Molecular FormulaC22H27F4N5O2
Molecular Weight469.48 g/mol
Exact Mass469.21
IUPAC NameN,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)CC1
InChIInChI=1S/C22H27F4N5O2/c1-3-29(4-2)19(32)15-28-10-7-11-30(13-12-28)21(33)16-14-27-31(20(16)22(24,25)26)18-9-6-5-8-17(18)23/h5-6,8-9,14H,3-4,7,10-13,15H2,1-2H3
InChIKeyYHKLZCIXFMILLQ-UHFFFAOYSA-N
XLogP3.05
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]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-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
CID 112815096
N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 112814413
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
(4-ethylpiperazin-1-yl)-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 134023843
N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55830153
N,N-diethyl-2-[4-[4-(trifluoromethyl)quinoline-3-carbonyl]piperazin-1-yl]acetamide
CID 78844945
[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 112813928
N,N-diethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide chloride
CID 53346983
[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 112837424
(3-ethylpiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55654686
(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 55446956

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide (CID 112820675) is N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is YHKLZCIXFMILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N5O2/c1-3-29(4-2)19(32)15-28-10-7-11-30(13-12-28)21(33)16-14-27-31(20(16)22(24,25)26)18-9-6-5-8-17(18)23/h5-6,8-9,14H,3-4,7,10-13,15H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 469.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 112820675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).