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

C20H20F3N3O2 — CID 147760128

IUPACN-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide
SMILESCC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(F)c2F)c(F)c1
InChIInChI=1S/C20H20F3N3O2/c1-13(27)14-5-6-15(17(22)11-14)12-26(18-4-2-3-16(21)19(18)23)20(28)25-9-7-24-8-10-25/h2-6,11,24H,7-10,12H2,1H3
InChIKeyHDXAOKKSYMYGJH-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.34
Rot. Bonds4

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

N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide (PubChem CID 147760128) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide
PubChem CID147760128
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC NameN-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide
SMILESCC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(F)c2F)c(F)c1
InChIInChI=1S/C20H20F3N3O2/c1-13(27)14-5-6-15(17(22)11-14)12-26(18-4-2-3-16(21)19(18)23)20(28)25-9-7-24-8-10-25/h2-6,11,24H,7-10,12H2,1H3
InChIKeyHDXAOKKSYMYGJH-UHFFFAOYSA-N
XLogP3.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
CID 134584573
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
4-[(3-chloro-N-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid
CID 154028243
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
CID 149193782
N-(3-chloro-2-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-ethylpiperazine-1-carboxamide
CID 171832088
N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate
CID 159182474
methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine
CID 161197771
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 154989783
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(1-methylindazol-7-yl)piperazine-1-carboxamide
CID 159226104

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide (CID 147760128) is N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide is CC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(F)c2F)c(F)c1.
What is the InChIKey of N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is HDXAOKKSYMYGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-13(27)14-5-6-15(17(22)11-14)12-26(18-4-2-3-16(21)19(18)23)20(28)25-9-7-24-8-10-25/h2-6,11,24H,7-10,12H2,1H3.
What are the key properties of N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide?
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 147760128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).