N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C17H16BrF3N4O — CID 2741681

IUPACN-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C17H16BrF3N4O/c18-12-3-1-4-13(11-12)23-16(26)25-9-7-24(8-10-25)15-14(17(19,20)21)5-2-6-22-15/h1-6,11H,7-10H2,(H,23,26)
InChIKeyVMSXPWDXJXYSEG-UHFFFAOYSA-N
MW429.24 g/mol
LogP4.22
Rot. Bonds2

About N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 2741681) has the molecular formula C17H16BrF3N4O and a molecular weight of 429.24 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID2741681
Molecular FormulaC17H16BrF3N4O
Molecular Weight429.24 g/mol
Exact Mass428.05
IUPAC NameN-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C17H16BrF3N4O/c18-12-3-1-4-13(11-12)23-16(26)25-9-7-24(8-10-25)15-14(17(19,20)21)5-2-6-22-15/h1-6,11H,7-10H2,(H,23,26)
InChIKeyVMSXPWDXJXYSEG-UHFFFAOYSA-N
XLogP4.22
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 2741681) is N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is O=C(Nc1cccc(Br)c1)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is VMSXPWDXJXYSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N4O/c18-12-3-1-4-13(11-12)23-16(26)25-9-7-24(8-10-25)15-14(17(19,20)21)5-2-6-22-15/h1-6,11H,7-10H2,(H,23,26).
What are the key properties of N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 429.24 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 2741681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).