N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide

C21H23ClFN3O2 — CID 17066085

IUPACN-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H23ClFN3O2/c1-14(2)21(28)26-10-8-25(9-11-26)19-7-6-16(22)13-18(19)24-20(27)15-4-3-5-17(23)12-15/h3-7,12-14H,8-11H2,1-2H3,(H,24,27)
InChIKeyPCVUKYOMUNMPME-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.04
Rot. Bonds4

About N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide

N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide (PubChem CID 17066085) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
PubChem CID17066085
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC NameN-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H23ClFN3O2/c1-14(2)21(28)26-10-8-25(9-11-26)19-7-6-16(22)13-18(19)24-20(27)15-4-3-5-17(23)12-15/h3-7,12-14H,8-11H2,1-2H3,(H,24,27)
InChIKeyPCVUKYOMUNMPME-UHFFFAOYSA-N
XLogP4.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 17066106
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]naphthalene-2-carboxamide
CID 17066078
N-(5-chloro-2-morpholin-4-ylphenyl)-3-fluorobenzamide
CID 952445
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-propan-2-yloxybenzamide
CID 17066104
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 17066065
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide
CID 17066142
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-methylbutanamide
CID 17066063
3-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092337
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]formamide
CID 168653889
4-chloro-N-[5-chloro-2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1489362
3-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 1194264
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide
CID 17066135

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide (CID 17066085) is N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide is CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide?
The InChIKey is PCVUKYOMUNMPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-14(2)21(28)26-10-8-25(9-11-26)19-7-6-16(22)13-18(19)24-20(27)15-4-3-5-17(23)12-15/h3-7,12-14H,8-11H2,1-2H3,(H,24,27).
What are the key properties of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide?
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide has a molecular weight of 403.89 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 17066085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).