N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide

C18H17BrClF3N4O — CID 22727591

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C18H17BrClF3N4O/c1-11-10-26(16-15(20)3-2-6-24-16)7-8-27(11)17(28)25-12-4-5-14(19)13(9-12)18(21,22)23/h2-6,9,11H,7-8,10H2,1H3,(H,25,28)
InChIKeyWBIIFAFGIWGIRW-UHFFFAOYSA-N
MW477.71 g/mol
LogP5.26
Rot. Bonds2

About N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide (PubChem CID 22727591) has the molecular formula C18H17BrClF3N4O and a molecular weight of 477.71 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
PubChem CID22727591
Molecular FormulaC18H17BrClF3N4O
Molecular Weight477.71 g/mol
Exact Mass476.02
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C18H17BrClF3N4O/c1-11-10-26(16-15(20)3-2-6-24-16)7-8-27(11)17(28)25-12-4-5-14(19)13(9-12)18(21,22)23/h2-6,9,11H,7-8,10H2,1H3,(H,25,28)
InChIKeyWBIIFAFGIWGIRW-UHFFFAOYSA-N
XLogP5.26
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide (CID 22727591) is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide is CC1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is WBIIFAFGIWGIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF3N4O/c1-11-10-26(16-15(20)3-2-6-24-16)7-8-27(11)17(28)25-12-4-5-14(19)13(9-12)18(21,22)23/h2-6,9,11H,7-8,10H2,1H3,(H,25,28).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 477.71 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 22727591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).