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

C22H22ClFN4O2 — CID 17066142

IUPACN-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C22H22ClFN4O2/c1-14(2)22(30)28-9-7-27(8-10-28)20-6-4-16(23)12-19(20)26-21(29)17-5-3-15(13-25)11-18(17)24/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,29)
InChIKeyJKFPRDHKQRGWCD-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.91
Rot. Bonds4

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

N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide (PubChem CID 17066142) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide
PubChem CID17066142
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC NameN-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C22H22ClFN4O2/c1-14(2)22(30)28-9-7-27(8-10-28)20-6-4-16(23)12-19(20)26-21(29)17-5-3-15(13-25)11-18(17)24/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,29)
InChIKeyJKFPRDHKQRGWCD-UHFFFAOYSA-N
XLogP3.91
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 17066085
2-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168542812
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]formamide
CID 168653889
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]naphthalene-2-carboxamide
CID 17066078
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]-4-propan-2-yloxybenzamide
CID 17066104
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-methylbutanamide
CID 17066063
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-cyano-2-fluorobenzamide
CID 3161433
5-chloro-N-(4-cyano-2-fluorophenyl)-2-methylbenzamide
CID 115532718
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-cyano-2-fluorobenzamide
CID 2301869
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide?
The IUPAC name of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide (CID 17066142) is N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide.
What is the SMILES notation for N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide?
The canonical SMILES for N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide is CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C#N)cc2F)CC1.
What is the InChIKey of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide?
The InChIKey is JKFPRDHKQRGWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-14(2)22(30)28-9-7-27(8-10-28)20-6-4-16(23)12-19(20)26-21(29)17-5-3-15(13-25)11-18(17)24/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,29).
What are the key properties of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide?
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide has a molecular weight of 428.90 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide is sourced from PubChem (CID 17066142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).