N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide

C18H14BrClF3N3O — CID 11259725

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
SMILESO=C(Nc1ccc(Br)c(C(F)(F)F)c1)C1=CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C18H14BrClF3N3O/c19-14-4-3-12(10-13(14)18(21,22)23)25-17(27)11-5-8-26(9-6-11)16-15(20)2-1-7-24-16/h1-5,7,10H,6,8-9H2,(H,25,27)
InChIKeyANCZYNFHGGCVRR-UHFFFAOYSA-N
MW460.68 g/mol
LogP5.29
Rot. Bonds3

About N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide (PubChem CID 11259725) has the molecular formula C18H14BrClF3N3O and a molecular weight of 460.68 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
PubChem CID11259725
Molecular FormulaC18H14BrClF3N3O
Molecular Weight460.68 g/mol
Exact Mass459.00
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
SMILESO=C(Nc1ccc(Br)c(C(F)(F)F)c1)C1=CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C18H14BrClF3N3O/c19-14-4-3-12(10-13(14)18(21,22)23)25-17(27)11-5-8-26(9-6-11)16-15(20)2-1-7-24-16/h1-5,7,10H,6,8-9H2,(H,25,27)
InChIKeyANCZYNFHGGCVRR-UHFFFAOYSA-N
XLogP5.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 55.29
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]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide (CID 11259725) is N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide is O=C(Nc1ccc(Br)c(C(F)(F)F)c1)C1=CCN(c2ncccc2Cl)CC1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide?
The InChIKey is ANCZYNFHGGCVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClF3N3O/c19-14-4-3-12(10-13(14)18(21,22)23)25-17(27)11-5-8-26(9-6-11)16-15(20)2-1-7-24-16/h1-5,7,10H,6,8-9H2,(H,25,27).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide has a molecular weight of 460.68 g/mol, XLogP of 5.29, 3 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]-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide is sourced from PubChem (CID 11259725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).