4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide

C22H23F4N3O3 — CID 55795804

IUPAC4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)NCc3cccc(OCC(F)(F)F)c3)CC2)c(F)c1
InChIInChI=1S/C22H23F4N3O3/c1-15(30)17-5-6-20(19(23)12-17)28-7-9-29(10-8-28)21(31)27-13-16-3-2-4-18(11-16)32-14-22(24,25)26/h2-6,11-12H,7-10,13-14H2,1H3,(H,27,31)
InChIKeyHRJHGJARXMSKJW-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.00
Rot. Bonds6

About 4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide

4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 55795804) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is 4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide
PubChem CID55795804
Molecular FormulaC22H23F4N3O3
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC Name4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)NCc3cccc(OCC(F)(F)F)c3)CC2)c(F)c1
InChIInChI=1S/C22H23F4N3O3/c1-15(30)17-5-6-20(19(23)12-17)28-7-9-29(10-8-28)21(31)27-13-16-3-2-4-18(11-16)32-14-22(24,25)26/h2-6,11-12H,7-10,13-14H2,1H3,(H,27,31)
InChIKeyHRJHGJARXMSKJW-UHFFFAOYSA-N
XLogP4.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluoro-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 155749578
4-(4-acetyl-2-fluorophenyl)-N-prop-2-ynylpiperazine-1-carboxamide
CID 17445710
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
4-(4-acetyl-2-fluorophenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 17407851
4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 78875500
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
4-(4-acetyl-2-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27534721
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
1-[4-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 18120080
1-[2-oxo-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907704
4-(4-acetyl-2-fluorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboxamide
CID 112837390

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide (CID 55795804) is 4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide is CC(=O)c1ccc(N2CCN(C(=O)NCc3cccc(OCC(F)(F)F)c3)CC2)c(F)c1.
What is the InChIKey of 4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is HRJHGJARXMSKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c1-15(30)17-5-6-20(19(23)12-17)28-7-9-29(10-8-28)21(31)27-13-16-3-2-4-18(11-16)32-14-22(24,25)26/h2-6,11-12H,7-10,13-14H2,1H3,(H,27,31).
What are the key properties of 4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide?
4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 453.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 55795804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).