N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide

C18H19BrFN3O — CID 113113496

IUPACN-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3cccc(F)c3)CC2)cc1Br
InChIInChI=1S/C18H19BrFN3O/c1-13-5-6-15(12-17(13)19)21-18(24)23-9-7-22(8-10-23)16-4-2-3-14(20)11-16/h2-6,11-12H,7-10H2,1H3,(H,21,24)
InChIKeyRKJMMBKVRSWSJM-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.25
Rot. Bonds2

About N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide

N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide (PubChem CID 113113496) has the molecular formula C18H19BrFN3O and a molecular weight of 392.27 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
PubChem CID113113496
Molecular FormulaC18H19BrFN3O
Molecular Weight392.27 g/mol
Exact Mass391.07
IUPAC NameN-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3cccc(F)c3)CC2)cc1Br
InChIInChI=1S/C18H19BrFN3O/c1-13-5-6-15(12-17(13)19)21-18(24)23-9-7-22(8-10-23)16-4-2-3-14(20)11-16/h2-6,11-12H,7-10H2,1H3,(H,21,24)
InChIKeyRKJMMBKVRSWSJM-UHFFFAOYSA-N
XLogP4.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113111648
N-(4-acetylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113114224
N-(3-bromo-4-methylphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111047
4-(3-fluorophenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 113114501
N-(4-ethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113781
4-(3-fluorophenyl)-N-thiophen-3-ylpiperazine-1-carboxamide
CID 136559164
N-(3-bromo-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 78874638
N-(2-chloro-4,6-dimethylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113392
4-(4-fluorophenyl)-N-[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylphenyl]piperazine-1-carboxamide
CID 4087050
N-(3-chloro-2-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113096
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
4-(3-methoxyphenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 16645833

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide (CID 113113496) is N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3cccc(F)c3)CC2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is RKJMMBKVRSWSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O/c1-13-5-6-15(12-17(13)19)21-18(24)23-9-7-22(8-10-23)16-4-2-3-14(20)11-16/h2-6,11-12H,7-10H2,1H3,(H,21,24).
What are the key properties of N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide?
N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 392.27 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113113496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).