N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C21H23BrF3N3O2 — CID 44548785

IUPACN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H23BrF3N3O2/c22-16-14-15(6-7-18(16)30-13-12-28-10-1-2-11-28)8-9-26-20(29)17-4-3-5-19(27-17)21(23,24)25/h3-7,14H,1-2,8-13H2,(H,26,29)
InChIKeyVCSWHHJKIBZJAS-UHFFFAOYSA-N
MW486.33 g/mol
LogP4.31
Rot. Bonds8

About N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 44548785) has the molecular formula C21H23BrF3N3O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID44548785
Molecular FormulaC21H23BrF3N3O2
Molecular Weight486.33 g/mol
Exact Mass485.09
IUPAC NameN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H23BrF3N3O2/c22-16-14-15(6-7-18(16)30-13-12-28-10-1-2-11-28)8-9-26-20(29)17-4-3-5-19(27-17)21(23,24)25/h3-7,14H,1-2,8-13H2,(H,26,29)
InChIKeyVCSWHHJKIBZJAS-UHFFFAOYSA-N
XLogP4.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 44548785) is N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is VCSWHHJKIBZJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N3O2/c22-16-14-15(6-7-18(16)30-13-12-28-10-1-2-11-28)8-9-26-20(29)17-4-3-5-19(27-17)21(23,24)25/h3-7,14H,1-2,8-13H2,(H,26,29).
What are the key properties of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 486.33 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 44548785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).