N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane

C22H24BrClF3N3O2 — CID 144813754

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
SMILESCC.O=C(Nc1ccc(Br)c(C(F)(F)F)c1)N1CC=C(c2ncc(CCO)cc2Cl)CC1
InChIInChI=1S/C20H18BrClF3N3O2.C2H6/c21-16-2-1-14(10-15(16)20(23,24)25)27-19(30)28-6-3-13(4-7-28)18-17(22)9-12(5-8-29)11-26-18;1-2/h1-3,9-11,29H,4-8H2,(H,27,30);1-2H3
InChIKeyWYZWWLPAZZIMRL-UHFFFAOYSA-N
MW534.80 g/mol
LogP6.40
Rot. Bonds4

About N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane

N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane (PubChem CID 144813754) has the molecular formula C22H24BrClF3N3O2 and a molecular weight of 534.80 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
PubChem CID144813754
Molecular FormulaC22H24BrClF3N3O2
Molecular Weight534.80 g/mol
Exact Mass533.07
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
SMILESCC.O=C(Nc1ccc(Br)c(C(F)(F)F)c1)N1CC=C(c2ncc(CCO)cc2Cl)CC1
InChIInChI=1S/C20H18BrClF3N3O2.C2H6/c21-16-2-1-14(10-15(16)20(23,24)25)27-19(30)28-6-3-13(4-7-28)18-17(22)9-12(5-8-29)11-26-18;1-2/h1-3,9-11,29H,4-8H2,(H,27,30);1-2H3
InChIKeyWYZWWLPAZZIMRL-UHFFFAOYSA-N
XLogP6.40
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.80
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(acetamidomethyl)-3-chloro-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;4-[5-(acetamidomethyl)-3-chloro-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;methane
CID 158097435
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 160703448
4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 138655353
4-[3-chloro-5-[2,3-dihydrofuran-2-yl(hydroxy)methyl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71042675
4-[5-(2-hydroxyethyl)-3-methyl-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162544817
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71015568
(1S)-1-[6-[1-[[4-bromo-3-(trifluoromethyl)anilino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-chloro-3-pyridinyl]ethane-1,2-diol
CID 163779671
4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 123397111
4-[3-chloro-5-[5-(2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90380903
N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide
CID 123326882
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide
CID 121257468
4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 123484176

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane (CID 144813754) is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane is CC.O=C(Nc1ccc(Br)c(C(F)(F)F)c1)N1CC=C(c2ncc(CCO)cc2Cl)CC1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane?
The InChIKey is WYZWWLPAZZIMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClF3N3O2.C2H6/c21-16-2-1-14(10-15(16)20(23,24)25)27-19(30)28-6-3-13(4-7-28)18-17(22)9-12(5-8-29)11-26-18;1-2/h1-3,9-11,29H,4-8H2,(H,27,30);1-2H3.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane?
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane has a molecular weight of 534.80 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 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-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane is sourced from PubChem (CID 144813754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).