4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide

C21H27F2N5O3 — CID 78888146

IUPAC4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)n1
InChIInChI=1S/C21H27F2N5O3/c1-15-14-16(2)28(25-15)9-5-8-24-21(30)27-12-10-26(11-13-27)19(29)17-6-3-4-7-18(17)31-20(22)23/h3-4,6-7,14,20H,5,8-13H2,1-2H3,(H,24,30)
InChIKeyUDPFBFMXGDQZPS-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.66
Rot. Bonds7

About 4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide

4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide (PubChem CID 78888146) has the molecular formula C21H27F2N5O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide
PubChem CID78888146
Molecular FormulaC21H27F2N5O3
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC Name4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)n1
InChIInChI=1S/C21H27F2N5O3/c1-15-14-16(2)28(25-15)9-5-8-24-21(30)27-12-10-26(11-13-27)19(29)17-6-3-4-7-18(17)31-20(22)23/h3-4,6-7,14,20H,5,8-13H2,1-2H3,(H,24,30)
InChIKeyUDPFBFMXGDQZPS-UHFFFAOYSA-N
XLogP2.66
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorobenzoyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide
CID 78888150
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-1-carboxamide
CID 115575262
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboxamide
CID 119064710
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 112803454
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110894833
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(S)-hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
CID 126445664
[2-(difluoromethoxy)phenyl]-[4-(5-methyl-1-phenylpyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 55762009
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111714283
3-(2,3-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 119067242
1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-N-propylpiperidine-1,4-dicarboxamide
CID 86999451
(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 126436509
3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 56521179

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide (CID 78888146) is 4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide is Cc1cc(C)n(CCCNC(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)n1.
What is the InChIKey of 4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide?
The InChIKey is UDPFBFMXGDQZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O3/c1-15-14-16(2)28(25-15)9-5-8-24-21(30)27-12-10-26(11-13-27)19(29)17-6-3-4-7-18(17)31-20(22)23/h3-4,6-7,14,20H,5,8-13H2,1-2H3,(H,24,30).
What are the key properties of 4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide?
4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 78888146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).