N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide

C18H19BrFN3O — CID 108898979

IUPACN-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H19BrFN3O/c19-15-5-3-4-14(12-15)13-21-18(24)23-10-8-22(9-11-23)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2,(H,21,24)
InChIKeyBRVDUZGFGYFGGH-UHFFFAOYSA-N
MW392.27 g/mol
LogP3.62
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide

N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 108898979) has the molecular formula C18H19BrFN3O and a molecular weight of 392.27 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID108898979
Molecular FormulaC18H19BrFN3O
Molecular Weight392.27 g/mol
Exact Mass391.07
IUPAC NameN-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H19BrFN3O/c19-15-5-3-4-14(12-15)13-21-18(24)23-10-8-22(9-11-23)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2,(H,21,24)
InChIKeyBRVDUZGFGYFGGH-UHFFFAOYSA-N
XLogP3.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 108898943
4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818
4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 27517573
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
4-(2-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 134006291
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
4-(2-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 27534631
N-[(2,4-dichlorophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4987887

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide (CID 108898979) is N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide is O=C(NCc1cccc(Br)c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is BRVDUZGFGYFGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O/c19-15-5-3-4-14(12-15)13-21-18(24)23-10-8-22(9-11-23)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2,(H,21,24).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 392.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 108898979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).