3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide

C24H20F5N5O3 — CID 46832118

IUPAC3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C24H20F5N5O3/c25-15-3-1-14(2-4-15)19-12-20(32-31-19)22(36)30-13-21(35)33-7-9-34(10-8-33)23(37)17-11-16(26)5-6-18(17)24(27,28)29/h1-6,11-12H,7-10,13H2,(H,30,36)(H,31,32)
InChIKeyLNCWCTMPGIINEO-UHFFFAOYSA-N
MW521.45 g/mol
LogP3.09
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide (PubChem CID 46832118) has the molecular formula C24H20F5N5O3 and a molecular weight of 521.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide
PubChem CID46832118
Molecular FormulaC24H20F5N5O3
Molecular Weight521.45 g/mol
Exact Mass521.15
IUPAC Name3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C24H20F5N5O3/c25-15-3-1-14(2-4-15)19-12-20(32-31-19)22(36)30-13-21(35)33-7-9-34(10-8-33)23(37)17-11-16(26)5-6-18(17)24(27,28)29/h1-6,11-12H,7-10,13H2,(H,30,36)(H,31,32)
InChIKeyLNCWCTMPGIINEO-UHFFFAOYSA-N
XLogP3.09
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-indazole-3-carboxamide
CID 25166302
methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate
CID 70875158
4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 25166706
3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 120811604
[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone
CID 174546049
N-[2-[4-[2-fluoro-4-(trifluoromethyl)anilino]piperidin-1-yl]-2-oxoethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 142705665
N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-phenylpyridine-2-carboxamide
CID 25164925
4-fluoro-N-[2-oxo-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 46413222
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515188
[5-fluoro-2-(trifluoromethyl)phenyl]-[4-(1,2,4-triazin-3-yl)piperazin-1-yl]methanone
CID 53493507
3-hydroxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 25165128
2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 69176119

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide (CID 46832118) is 3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide is O=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is LNCWCTMPGIINEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5O3/c25-15-3-1-14(2-4-15)19-12-20(32-31-19)22(36)30-13-21(35)33-7-9-34(10-8-33)23(37)17-11-16(26)5-6-18(17)24(27,28)29/h1-6,11-12H,7-10,13H2,(H,30,36)(H,31,32).
What are the key properties of 3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 521.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 46832118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).