N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide

C21H25F4N5O2 — CID 112814413

IUPACN-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)CC1
InChIInChI=1S/C21H25F4N5O2/c1-3-14(2)27-18(31)13-28-8-10-29(11-9-28)20(32)15-12-26-30(19(15)21(23,24)25)17-7-5-4-6-16(17)22/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,27,31)
InChIKeyMURRIOUNEOPADW-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.70
Rot. Bonds6

About N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide

N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide (PubChem CID 112814413) has the molecular formula C21H25F4N5O2 and a molecular weight of 455.46 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide
PubChem CID112814413
Molecular FormulaC21H25F4N5O2
Molecular Weight455.46 g/mol
Exact Mass455.19
IUPAC NameN-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)CC1
InChIInChI=1S/C21H25F4N5O2/c1-3-14(2)27-18(31)13-28-8-10-29(11-9-28)20(32)15-12-26-30(19(15)21(23,24)25)17-7-5-4-6-16(17)22/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,27,31)
InChIKeyMURRIOUNEOPADW-UHFFFAOYSA-N
XLogP2.70
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 112820675
(2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
CID 112815096
(4-ethylpiperazin-1-yl)-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 134023843
1-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 112829603
[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 112813928
[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 112837424
2-[[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358426
(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
N-butan-2-yl-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 134049016
N-butan-2-yl-2-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]acetamide
CID 134043855
2-[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55582276

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide (CID 112814413) is N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide is CCC(C)NC(=O)CN1CCN(C(=O)c2cnn(-c3ccccc3F)c2C(F)(F)F)CC1.
What is the InChIKey of N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is MURRIOUNEOPADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5O2/c1-3-14(2)27-18(31)13-28-8-10-29(11-9-28)20(32)15-12-26-30(19(15)21(23,24)25)17-7-5-4-6-16(17)22/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,27,31).
What are the key properties of N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide?
N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 455.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 112814413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).