4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide

C21H25F2N3O — CID 113112616

IUPAC4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H25F2N3O/c1-21(2,3)16-6-4-5-7-19(16)25-10-12-26(13-11-25)20(27)24-18-9-8-15(22)14-17(18)23/h4-9,14H,10-13H2,1-3H3,(H,24,27)
InChIKeyLPIWPXOBADZURJ-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.62
Rot. Bonds2

About 4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide

4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide (PubChem CID 113112616) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
PubChem CID113112616
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H25F2N3O/c1-21(2,3)16-6-4-5-7-19(16)25-10-12-26(13-11-25)20(27)24-18-9-8-15(22)14-17(18)23/h4-9,14H,10-13H2,1-3H3,(H,24,27)
InChIKeyLPIWPXOBADZURJ-UHFFFAOYSA-N
XLogP4.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 27869266
4-(2-cyanophenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3758236
4-(4-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113112680
N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113112648
[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 113114335
N-(2,4-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902220
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
N-(2,4-difluorophenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375509
4-[3,5-bis(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 42705399
N-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1329053
N-(2,4-dimethylphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111479

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide (CID 113112616) is 4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide is CC(C)(C)c1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of 4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is LPIWPXOBADZURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-21(2,3)16-6-4-5-7-19(16)25-10-12-26(13-11-25)20(27)24-18-9-8-15(22)14-17(18)23/h4-9,14H,10-13H2,1-3H3,(H,24,27).
What are the key properties of 4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113112616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).