N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide

C19H18ClF3N2O2 — CID 18180318

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C19H18ClF3N2O2/c20-14-2-1-12(19(21,22)23)9-13(14)16-3-4-17(27-16)18(26)24-15-10-25-7-5-11(15)6-8-25/h1-4,9,11,15H,5-8,10H2,(H,24,26)
InChIKeyDHWUKJQCROXHLV-UHFFFAOYSA-N
MW398.81 g/mol
LogP4.44
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 18180318) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID18180318
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C19H18ClF3N2O2/c20-14-2-1-12(19(21,22)23)9-13(14)16-3-4-17(27-16)18(26)24-15-10-25-7-5-11(15)6-8-25/h1-4,9,11,15H,5-8,10H2,(H,24,26)
InChIKeyDHWUKJQCROXHLV-UHFFFAOYSA-N
XLogP4.44
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid
CID 70024793
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluorophenyl)furan-2-carboxamide
CID 18181740
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 4602961
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(2-fluoro-3-pyridinyl)furan-2-carboxamide
CID 21350196
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-ylfuran-2-carboxamide
CID 23599456
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 4566683
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 18180444
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(ethylamino)phenyl]furan-2-carboxamide
CID 18182046
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,4-dichlorophenyl)furan-2-carboxamide
CID 3643749
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylfuran-2-carboxamide
CID 6491179
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylphenyl)furan-2-carboxamide
CID 3516344
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(5-methylfuran-2-yl)phenyl]furan-2-carboxamide
CID 18180447

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 18180318) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is DHWUKJQCROXHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c20-14-2-1-12(19(21,22)23)9-13(14)16-3-4-17(27-16)18(26)24-15-10-25-7-5-11(15)6-8-25/h1-4,9,11,15H,5-8,10H2,(H,24,26).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 398.81 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 18180318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).