4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide

C20H23F4N3O3 — CID 42954471

IUPAC4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide
SMILESCc1ccc(C(O)(CCNC(=O)N2CCN(c3ccccc3F)CC2)C(F)(F)F)o1
InChIInChI=1S/C20H23F4N3O3/c1-14-6-7-17(30-14)19(29,20(22,23)24)8-9-25-18(28)27-12-10-26(11-13-27)16-5-3-2-4-15(16)21/h2-7,29H,8-13H2,1H3,(H,25,28)
InChIKeyJGPVKMUZZZYOFN-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.40
Rot. Bonds5

About 4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide

4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide (PubChem CID 42954471) has the molecular formula C20H23F4N3O3 and a molecular weight of 429.41 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide
PubChem CID42954471
Molecular FormulaC20H23F4N3O3
Molecular Weight429.41 g/mol
Exact Mass429.17
IUPAC Name4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide
SMILESCc1ccc(C(O)(CCNC(=O)N2CCN(c3ccccc3F)CC2)C(F)(F)F)o1
InChIInChI=1S/C20H23F4N3O3/c1-14-6-7-17(30-14)19(29,20(22,23)24)8-9-25-18(28)27-12-10-26(11-13-27)16-5-3-2-4-15(16)21/h2-7,29H,8-13H2,1H3,(H,25,28)
InChIKeyJGPVKMUZZZYOFN-UHFFFAOYSA-N
XLogP3.40
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]pyrrolidine-1-carboxamide
CID 94021046
4-(3-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide
CID 42954470
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 119065481
4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 27517573
4-(2-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 27534631
4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022378
N-[2-(2,4-dichlorophenyl)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108990215
4-(2-fluorophenyl)-N-methoxypiperazine-1-carboxamide
CID 47139754
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4069653
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-hydroxyethyl)-2-oxoacetamide
CID 108528013
N-[(2,4-dichlorophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4987887
1-(2-fluorophenyl)-4-(5-methylfuran-2-yl)piperazine
CID 143348974

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide (CID 42954471) is 4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide is Cc1ccc(C(O)(CCNC(=O)N2CCN(c3ccccc3F)CC2)C(F)(F)F)o1.
What is the InChIKey of 4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide?
The InChIKey is JGPVKMUZZZYOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O3/c1-14-6-7-17(30-14)19(29,20(22,23)24)8-9-25-18(28)27-12-10-26(11-13-27)16-5-3-2-4-15(16)21/h2-7,29H,8-13H2,1H3,(H,25,28).
What are the key properties of 4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide?
4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide has a molecular weight of 429.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]piperazine-1-carboxamide is sourced from PubChem (CID 42954471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).