N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C22H28FN3O — CID 113107573

IUPACN-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O/c1-22(2,3)18-6-10-20(11-7-18)24-21(27)26-14-12-25(13-15-26)16-17-4-8-19(23)9-5-17/h4-11H,12-16H2,1-3H3,(H,24,27)
InChIKeyAYTJINOMGCJEEG-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.47
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 113107573) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID113107573
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC NameN-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O/c1-22(2,3)18-6-10-20(11-7-18)24-21(27)26-14-12-25(13-15-26)16-17-4-8-19(23)9-5-17/h4-11H,12-16H2,1-3H3,(H,24,27)
InChIKeyAYTJINOMGCJEEG-UHFFFAOYSA-N
XLogP4.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-N-(4-fluorophenyl)piperazine-1,4-dicarboxamide
CID 175260722
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
CID 44530075
N-[4-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 3793854
N-(4-tert-butylphenyl)-4-ethylpiperazine-1-carboxamide
CID 108884847
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide
CID 7176671
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17087387
4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23818837
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;molecular hydrogen
CID 143541774
N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 3030092
N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 171093259

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 113107573) is N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is AYTJINOMGCJEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-22(2,3)18-6-10-20(11-7-18)24-21(27)26-14-12-25(13-15-26)16-17-4-8-19(23)9-5-17/h4-11H,12-16H2,1-3H3,(H,24,27).
What are the key properties of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 369.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 113107573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).