[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone

C21H20F4N4OS — CID 19496869

IUPAC[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(Cn2ccc(C(F)(F)F)n2)cs1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C21H20F4N4OS/c22-17-4-2-1-3-16(17)13-27-7-9-28(10-8-27)20(30)18-11-15(14-31-18)12-29-6-5-19(26-29)21(23,24)25/h1-6,11,14H,7-10,12-13H2
InChIKeyCAYLGUYTPFGFII-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.11
Rot. Bonds5

About [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone (PubChem CID 19496869) has the molecular formula C21H20F4N4OS and a molecular weight of 452.48 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
PubChem CID19496869
Molecular FormulaC21H20F4N4OS
Molecular Weight452.48 g/mol
Exact Mass452.13
IUPAC Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(Cn2ccc(C(F)(F)F)n2)cs1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C21H20F4N4OS/c22-17-4-2-1-3-16(17)13-27-7-9-28(10-8-27)20(30)18-11-15(14-31-18)12-29-6-5-19(26-29)21(23,24)25/h1-6,11,14H,7-10,12-13H2
InChIKeyCAYLGUYTPFGFII-UHFFFAOYSA-N
XLogP4.11
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
CID 19496872
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496711
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19494725
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496897
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490964
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496740
1-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 52751123
N-(3-fluorophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496827
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
CID 19496839
N-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496799
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone
CID 19495105
N-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496760

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone (CID 19496869) is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone is O=C(c1cc(Cn2ccc(C(F)(F)F)n2)cs1)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone?
The InChIKey is CAYLGUYTPFGFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4OS/c22-17-4-2-1-3-16(17)13-27-7-9-28(10-8-27)20(30)18-11-15(14-31-18)12-29-6-5-19(26-29)21(23,24)25/h1-6,11,14H,7-10,12-13H2.
What are the key properties of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone?
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone has a molecular weight of 452.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19496869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).