N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide

C21H24F3N3O — CID 113112648

IUPACN-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)N1CCN(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C21H24F3N3O/c1-21(2,3)14-6-4-5-7-16(14)25-20(28)27-12-10-26(11-13-27)17-9-8-15(22)18(23)19(17)24/h4-9H,10-13H2,1-3H3,(H,25,28)
InChIKeyMWOJOPVEODXIRB-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.76
Rot. Bonds2

About N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide

N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 113112648) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
PubChem CID113112648
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC NameN-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)N1CCN(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C21H24F3N3O/c1-21(2,3)14-6-4-5-7-16(14)25-20(28)27-12-10-26(11-13-27)17-9-8-15(22)18(23)19(17)24/h4-9H,10-13H2,1-3H3,(H,25,28)
InChIKeyMWOJOPVEODXIRB-UHFFFAOYSA-N
XLogP4.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113112616
N-(2-tert-butylphenyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108990373
N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113106639
N-(2-tert-butylphenyl)-4-propylpiperazine-1-carboxamide
CID 113103174
N-(3,4-dimethylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113111714
N-[2-(dimethylamino)ethyl]-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113105892
methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 113114335
N-(2-tert-butylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3790965
4-(5-chloro-2-methylphenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 6467007
N-(2-tert-butylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carboxamide
CID 3849424
N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108670
2-[[4-(2-tert-butylphenyl)piperazine-1-carbonyl]amino]acetic acid
CID 46931248

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (CID 113112648) is N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is CC(C)(C)c1ccccc1NC(=O)N1CCN(c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is MWOJOPVEODXIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-21(2,3)14-6-4-5-7-16(14)25-20(28)27-12-10-26(11-13-27)17-9-8-15(22)18(23)19(17)24/h4-9H,10-13H2,1-3H3,(H,25,28).
What are the key properties of N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113112648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).