N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide

C27H33ClFN5O2 — CID 156902246

IUPACN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide
SMILESCc1nn(-c2ccc(NC(=O)c3ccc(OCCCCN4CCN(C)CC4)cc3)cc2F)c(C)c1Cl
InChIInChI=1S/C27H33ClFN5O2/c1-19-26(28)20(2)34(31-19)25-11-8-22(18-24(25)29)30-27(35)21-6-9-23(10-7-21)36-17-5-4-12-33-15-13-32(3)14-16-33/h6-11,18H,4-5,12-17H2,1-3H3,(H,30,35)
InChIKeyKULWPDWWOIJQAX-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.94
Rot. Bonds9

About N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide

N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide (PubChem CID 156902246) has the molecular formula C27H33ClFN5O2 and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide.

Molecular Properties

Compound NameN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide
PubChem CID156902246
Molecular FormulaC27H33ClFN5O2
Molecular Weight514.05 g/mol
Exact Mass513.23
IUPAC NameN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide
SMILESCc1nn(-c2ccc(NC(=O)c3ccc(OCCCCN4CCN(C)CC4)cc3)cc2F)c(C)c1Cl
InChIInChI=1S/C27H33ClFN5O2/c1-19-26(28)20(2)34(31-19)25-11-8-22(18-24(25)29)30-27(35)21-6-9-23(10-7-21)36-17-5-4-12-33-15-13-32(3)14-16-33/h6-11,18H,4-5,12-17H2,1-3H3,(H,30,35)
InChIKeyKULWPDWWOIJQAX-UHFFFAOYSA-N
XLogP4.94
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide
CID 156902279
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961631
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide
CID 156902361
4-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]benzamide
CID 156902294
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[7-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenoxy]heptoxy]benzamide;oxalic acid
CID 44533107
N-(3-chloro-4-fluorophenyl)-4-heptoxybenzamide
CID 4950672
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide
CID 170861981
4-ethoxy-N-(3-fluoro-4-methylphenyl)benzamide
CID 2969739
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethoxy]benzohydrazide
CID 63577103
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-butoxybenzamide
CID 42423988

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide?
The IUPAC name of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide (CID 156902246) is N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide.
What is the SMILES notation for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide?
The canonical SMILES for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide is Cc1nn(-c2ccc(NC(=O)c3ccc(OCCCCN4CCN(C)CC4)cc3)cc2F)c(C)c1Cl.
What is the InChIKey of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide?
The InChIKey is KULWPDWWOIJQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O2/c1-19-26(28)20(2)34(31-19)25-11-8-22(18-24(25)29)30-27(35)21-6-9-23(10-7-21)36-17-5-4-12-33-15-13-32(3)14-16-33/h6-11,18H,4-5,12-17H2,1-3H3,(H,30,35).
What are the key properties of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide?
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide has a molecular weight of 514.05 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide is sourced from PubChem (CID 156902246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).