N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide

C21H18BrF2N5O — CID 53010095

IUPACN-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C21H18BrF2N5O/c22-15-3-6-18(17(24)11-15)27-21(30)29-9-7-28(8-10-29)20-12-19(25-13-26-20)14-1-4-16(23)5-2-14/h1-6,11-13H,7-10H2,(H,27,30)
InChIKeyIEXHXWNQTCLNKI-UHFFFAOYSA-N
MW474.31 g/mol
LogP4.54
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 53010095) has the molecular formula C21H18BrF2N5O and a molecular weight of 474.31 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID53010095
Molecular FormulaC21H18BrF2N5O
Molecular Weight474.31 g/mol
Exact Mass473.07
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C21H18BrF2N5O/c22-15-3-6-18(17(24)11-15)27-21(30)29-9-7-28(8-10-29)20-12-19(25-13-26-20)14-1-4-16(23)5-2-14/h1-6,11-13H,7-10H2,(H,27,30)
InChIKeyIEXHXWNQTCLNKI-UHFFFAOYSA-N
XLogP4.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107310
N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90519545
N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
CID 171854873
N-(2,4-dimethoxyphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103898
N-(2-methoxyphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103891
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 121107340
N-(4-bromo-2-fluorophenyl)-4-(4-cyanophenyl)piperazine-1-carboxamide
CID 3860163
N-(3,5-dimethylphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53010087
N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53104042
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
N-(4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341861
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 121107167

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 53010095) is N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide is O=C(Nc1ccc(Br)cc1F)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is IEXHXWNQTCLNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N5O/c22-15-3-6-18(17(24)11-15)27-21(30)29-9-7-28(8-10-29)20-12-19(25-13-26-20)14-1-4-16(23)5-2-14/h1-6,11-13H,7-10H2,(H,27,30).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 474.31 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 53010095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).