N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide

C21H11Cl2F6N3O2S — CID 12912782

IUPACN-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide
SMILESO=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C21H11Cl2F6N3O2S/c22-14-2-1-3-15(23)17(14)18(33)32-19(34)31-12-4-5-16(30-9-12)35-13-7-10(20(24,25)26)6-11(8-13)21(27,28)29/h1-9H,(H2,31,32,33,34)
InChIKeyQGXVTOPBQIGZAN-UHFFFAOYSA-N
MW554.30 g/mol
LogP7.54
Rot. Bonds4

About N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide

N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide (PubChem CID 12912782) has the molecular formula C21H11Cl2F6N3O2S and a molecular weight of 554.30 g/mol. Its IUPAC name is N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide.

Molecular Properties

Compound NameN-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide
PubChem CID12912782
Molecular FormulaC21H11Cl2F6N3O2S
Molecular Weight554.30 g/mol
Exact Mass552.99
IUPAC NameN-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide
SMILESO=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C21H11Cl2F6N3O2S/c22-14-2-1-3-15(23)17(14)18(33)32-19(34)31-12-4-5-16(30-9-12)35-13-7-10(20(24,25)26)6-11(8-13)21(27,28)29/h1-9H,(H2,31,32,33,34)
InChIKeyQGXVTOPBQIGZAN-UHFFFAOYSA-N
XLogP7.54
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.30
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912749
2,6-dichloro-N-[[6-(3-chlorophenyl)sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912757
2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912799
N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
CID 19072615
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
2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912760
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-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912773
2,6-dichloro-N-[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]benzamide
CID 141292043
N-[3,5-bis(trifluoromethyl)phenyl]-2,6-dichlorobenzamide
CID 134094337

Frequently Asked Questions

What is the IUPAC name of N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide?
The IUPAC name of N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide (CID 12912782) is N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide.
What is the SMILES notation for N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide?
The canonical SMILES for N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide is O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.
What is the InChIKey of N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide?
The InChIKey is QGXVTOPBQIGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2F6N3O2S/c22-14-2-1-3-15(23)17(14)18(33)32-19(34)31-12-4-5-16(30-9-12)35-13-7-10(20(24,25)26)6-11(8-13)21(27,28)29/h1-9H,(H2,31,32,33,34).
What are the key properties of N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide?
N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide has a molecular weight of 554.30 g/mol, XLogP of 7.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide is sourced from PubChem (CID 12912782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).