N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide

C20H21F4N3O3 — CID 86879204

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide
SMILESCc1ccc(C(=O)N2CCN(CC(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)o1
InChIInChI=1S/C20H21F4N3O3/c1-13-2-5-17(30-13)19(29)27-8-6-26(7-9-27)12-18(28)25-11-14-3-4-15(21)10-16(14)20(22,23)24/h2-5,10H,6-9,11-12H2,1H3,(H,25,28)
InChIKeyDVBDSKFIXIUCJI-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.82
Rot. Bonds5

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide (PubChem CID 86879204) has the molecular formula C20H21F4N3O3 and a molecular weight of 427.40 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide
PubChem CID86879204
Molecular FormulaC20H21F4N3O3
Molecular Weight427.40 g/mol
Exact Mass427.15
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide
SMILESCc1ccc(C(=O)N2CCN(CC(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)o1
InChIInChI=1S/C20H21F4N3O3/c1-13-2-5-17(30-13)19(29)27-8-6-26(7-9-27)12-18(28)25-11-14-3-4-15(21)10-16(14)20(22,23)24/h2-5,10H,6-9,11-12H2,1H3,(H,25,28)
InChIKeyDVBDSKFIXIUCJI-UHFFFAOYSA-N
XLogP2.82
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylphenyl)propanamide
CID 46485625
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111334020
2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 86879198
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide
CID 86879234
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 120773236
2-(3-ethylpiperidin-1-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 78897691
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904461
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 36877786
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60514264
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121363
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 120761724
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 51172066

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide (CID 86879204) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide is Cc1ccc(C(=O)N2CCN(CC(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)o1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is DVBDSKFIXIUCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O3/c1-13-2-5-17(30-13)19(29)27-8-6-26(7-9-27)12-18(28)25-11-14-3-4-15(21)10-16(14)20(22,23)24/h2-5,10H,6-9,11-12H2,1H3,(H,25,28).
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 427.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 86879204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).