N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide

C22H24ClF2N3O2 — CID 149193782

IUPACN-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(C)=O)cc2F)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H24ClF2N3O2/c1-3-26-8-10-27(11-9-26)22(30)28(18-6-7-20(24)19(23)13-18)14-17-5-4-16(15(2)29)12-21(17)25/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyXDITXACABPILBQ-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.58
Rot. Bonds5

About N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide

N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide (PubChem CID 149193782) has the molecular formula C22H24ClF2N3O2 and a molecular weight of 435.90 g/mol. Its IUPAC name is N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
PubChem CID149193782
Molecular FormulaC22H24ClF2N3O2
Molecular Weight435.90 g/mol
Exact Mass435.15
IUPAC NameN-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(C)=O)cc2F)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H24ClF2N3O2/c1-3-26-8-10-27(11-9-26)22(30)28(18-6-7-20(24)19(23)13-18)14-17-5-4-16(15(2)29)12-21(17)25/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyXDITXACABPILBQ-UHFFFAOYSA-N
XLogP4.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)morpholine-4-carboxamide
CID 158190880
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 159433799
4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
CID 151303799
N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894183
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
CID 149266683
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
CID 134584573
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(2,3-difluorophenyl)piperazine-1-carboxamide
CID 147760128

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide?
The IUPAC name of N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide (CID 149193782) is N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide?
The canonical SMILES for N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide is CCN1CCN(C(=O)N(Cc2ccc(C(C)=O)cc2F)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide?
The InChIKey is XDITXACABPILBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O2/c1-3-26-8-10-27(11-9-26)22(30)28(18-6-7-20(24)19(23)13-18)14-17-5-4-16(15(2)29)12-21(17)25/h4-7,12-13H,3,8-11,14H2,1-2H3.
What are the key properties of N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide?
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide has a molecular weight of 435.90 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 149193782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).