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

C20H12Cl2F3N3O2S — CID 12912749

IUPAC2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Sc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C20H12Cl2F3N3O2S/c21-14-5-2-6-15(22)17(14)18(29)28-19(30)27-12-7-8-16(26-10-12)31-13-4-1-3-11(9-13)20(23,24)25/h1-10H,(H2,27,28,29,30)
InChIKeyHHXYSRYMFSPQIP-UHFFFAOYSA-N
MW486.30 g/mol
LogP6.52
Rot. Bonds4

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

2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide (PubChem CID 12912749) has the molecular formula C20H12Cl2F3N3O2S and a molecular weight of 486.30 g/mol. Its IUPAC name is 2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
PubChem CID12912749
Molecular FormulaC20H12Cl2F3N3O2S
Molecular Weight486.30 g/mol
Exact Mass485.00
IUPAC Name2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Sc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C20H12Cl2F3N3O2S/c21-14-5-2-6-15(22)17(14)18(29)28-19(30)27-12-7-8-16(26-10-12)31-13-4-1-3-11(9-13)20(23,24)25/h1-10H,(H2,27,28,29,30)
InChIKeyHHXYSRYMFSPQIP-UHFFFAOYSA-N
XLogP6.52
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.30
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide
CID 12912782
2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912799
2,6-dichloro-N-[[6-(3-chlorophenyl)sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912757
N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
CID 19072615
2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912760
2,6-dichloro-N-[[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 57322394
N-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
CID 12912845
2-chloro-6-methoxy-N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912838
2-chloro-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 19808580
N-[(6-benzylsulfanyl-3-pyridinyl)carbamoyl]-2,6-dichlorobenzamide
CID 12912870
2,6-dichloro-N-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide
CID 13242668
2,6-dichloro-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912773

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide (CID 12912749) is 2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide is O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Sc2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide?
The InChIKey is HHXYSRYMFSPQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N3O2S/c21-14-5-2-6-15(22)17(14)18(29)28-19(30)27-12-7-8-16(26-10-12)31-13-4-1-3-11(9-13)20(23,24)25/h1-10H,(H2,27,28,29,30).
What are the key properties of 2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide?
2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide has a molecular weight of 486.30 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide is sourced from PubChem (CID 12912749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).