2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide

C22H18F3N3O4S — CID 12912799

IUPAC2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=O)Nc1ccc(Sc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C22H18F3N3O4S/c1-31-16-7-4-8-17(32-2)19(16)20(29)28-21(30)27-14-9-10-18(26-12-14)33-15-6-3-5-13(11-15)22(23,24)25/h3-12H,1-2H3,(H2,27,28,29,30)
InChIKeyUKCVAFDNYBINOP-UHFFFAOYSA-N
MW477.46 g/mol
LogP5.23
Rot. Bonds6

About 2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide

2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide (PubChem CID 12912799) has the molecular formula C22H18F3N3O4S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
PubChem CID12912799
Molecular FormulaC22H18F3N3O4S
Molecular Weight477.46 g/mol
Exact Mass477.10
IUPAC Name2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=O)Nc1ccc(Sc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C22H18F3N3O4S/c1-31-16-7-4-8-17(32-2)19(16)20(29)28-21(30)27-14-9-10-18(26-12-14)33-15-6-3-5-13(11-15)22(23,24)25/h3-12H,1-2H3,(H2,27,28,29,30)
InChIKeyUKCVAFDNYBINOP-UHFFFAOYSA-N
XLogP5.23
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912749
N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
CID 19072615
N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide
CID 12912782
N-[[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
CID 57224277
2-chloro-6-methoxy-N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912838
2,6-dichloro-N-[[6-(3-chlorophenyl)sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912757
N-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
CID 12912845
2,6-dichloro-N-[[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 57322394
2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912760
N-[[6-(2,6-dichlorophenoxy)-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
CID 12912829
2,6-dimethoxy-N-[(6-phenylmethoxy-3-pyridinyl)carbamoyl]benzamide
CID 12912868
2,6-difluoro-N-[[4-[1-[3-(trifluoromethyl)phenyl]ethylsulfanyl]phenyl]carbamoyl]benzamide
CID 20524383

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide (CID 12912799) is 2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide is COc1cccc(OC)c1C(=O)NC(=O)Nc1ccc(Sc2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide?
The InChIKey is UKCVAFDNYBINOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4S/c1-31-16-7-4-8-17(32-2)19(16)20(29)28-21(30)27-14-9-10-18(26-12-14)33-15-6-3-5-13(11-15)22(23,24)25/h3-12H,1-2H3,(H2,27,28,29,30).
What are the key properties of 2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide?
2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide has a molecular weight of 477.46 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide is sourced from PubChem (CID 12912799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).