N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide

C18H12ClF3N2O3S — CID 23094050

IUPACN-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(SCc2ccncc2)o1
InChIInChI=1S/C18H12ClF3N2O3S/c19-13-9-12(1-2-14(13)27-18(20,21)22)24-17(25)15-3-4-16(26-15)28-10-11-5-7-23-8-6-11/h1-9H,10H2,(H,24,25)
InChIKeyHIKFGIHVYSXACY-UHFFFAOYSA-N
MW428.82 g/mol
LogP5.77
Rot. Bonds6

About N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide

N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide (PubChem CID 23094050) has the molecular formula C18H12ClF3N2O3S and a molecular weight of 428.82 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide
PubChem CID23094050
Molecular FormulaC18H12ClF3N2O3S
Molecular Weight428.82 g/mol
Exact Mass428.02
IUPAC NameN-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(SCc2ccncc2)o1
InChIInChI=1S/C18H12ClF3N2O3S/c19-13-9-12(1-2-14(13)27-18(20,21)22)24-17(25)15-3-4-16(26-15)28-10-11-5-7-23-8-6-11/h1-9H,10H2,(H,24,25)
InChIKeyHIKFGIHVYSXACY-UHFFFAOYSA-N
XLogP5.77
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.82
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-bromo-4-(trifluoromethoxy)phenyl]-5-chlorofuran-2-carboxamide
CID 107336561
N-(3,4-dichlorophenyl)-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453113
N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]pyridine-4-carboxamide
CID 156755436
2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
CID 171849059
5-amino-N-(3-chloro-4-methoxyphenyl)furan-2-carboxamide
CID 82344272
N-[3-chloro-4-(difluoromethoxy)phenyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19452984
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
CID 126211190
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
N-(3-chloro-4-ethoxyphenyl)pyridine-4-carboxamide
CID 110777433
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
N-(3-chloro-4-methoxyphenyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 7341802
N-[3-chloro-4-(2-methylpropoxy)phenyl]-5-methylfuran-2-carboxamide
CID 37408098

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide (CID 23094050) is N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(SCc2ccncc2)o1.
What is the InChIKey of N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide?
The InChIKey is HIKFGIHVYSXACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3S/c19-13-9-12(1-2-14(13)27-18(20,21)22)24-17(25)15-3-4-16(26-15)28-10-11-5-7-23-8-6-11/h1-9H,10H2,(H,24,25).
What are the key properties of N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide?
N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide has a molecular weight of 428.82 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(pyridin-4-ylmethylsulfanyl)furan-2-carboxamide is sourced from PubChem (CID 23094050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).