N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide

C26H13Cl2F7N2O3S — CID 86674612

IUPACN-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide
SMILESO=C(Nc1c(Cl)cc(C(O)(c2ccsc2)C(F)(F)F)cc1Cl)c1cccc(NC(=O)c2c(F)cc(F)cc2F)c1F
InChIInChI=1S/C26H13Cl2F7N2O3S/c27-15-6-12(25(40,26(33,34)35)11-4-5-41-10-11)7-16(28)22(15)37-23(38)14-2-1-3-19(21(14)32)36-24(39)20-17(30)8-13(29)9-18(20)31/h1-10,40H,(H,36,39)(H,37,38)
InChIKeyVWGNLBUZEZUULG-UHFFFAOYSA-N
MW637.36 g/mol
LogP7.91
Rot. Bonds6

About N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide

N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide (PubChem CID 86674612) has the molecular formula C26H13Cl2F7N2O3S and a molecular weight of 637.36 g/mol. Its IUPAC name is N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide
PubChem CID86674612
Molecular FormulaC26H13Cl2F7N2O3S
Molecular Weight637.36 g/mol
Exact Mass635.99
IUPAC NameN-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide
SMILESO=C(Nc1c(Cl)cc(C(O)(c2ccsc2)C(F)(F)F)cc1Cl)c1cccc(NC(=O)c2c(F)cc(F)cc2F)c1F
InChIInChI=1S/C26H13Cl2F7N2O3S/c27-15-6-12(25(40,26(33,34)35)11-4-5-41-10-11)7-16(28)22(15)37-23(38)14-2-1-3-19(21(14)32)36-24(39)20-17(30)8-13(29)9-18(20)31/h1-10,40H,(H,36,39)(H,37,38)
InChIKeyVWGNLBUZEZUULG-UHFFFAOYSA-N
XLogP7.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.36
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide with MolForge

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Related Compounds

3-benzamido-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 153361413
N-(2-chloro-4,6-difluorophenyl)-2,3-difluorobenzamide
CID 82890016
3-bromo-N-(2-bromo-6-chloro-4-fluorophenyl)-2-fluorobenzamide
CID 107470673
2-[(2,6-dichloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 83078029
3-amino-2-chloro-N-(2,6-dichloro-4-fluorophenyl)benzamide
CID 115930651
2-amino-3-chloro-N-(2,3,5-trifluorophenyl)benzamide
CID 115540640
3-amino-2-chloro-N-(2-chloro-4,6-difluorophenyl)benzamide
CID 115930652
N-(4-bromo-2,6-dichlorophenyl)-2-fluoro-3-methylbenzamide
CID 81481515
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 17173190
N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide
CID 170782750
2,2,2-trifluoro-1-phenyl-1-thiophen-3-ylethanol
CID 10611204
5-chloro-2-[(3-chloro-2-fluorobenzoyl)amino]benzoic acid
CID 81265567

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide?
The IUPAC name of N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide (CID 86674612) is N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide?
The canonical SMILES for N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide is O=C(Nc1c(Cl)cc(C(O)(c2ccsc2)C(F)(F)F)cc1Cl)c1cccc(NC(=O)c2c(F)cc(F)cc2F)c1F.
What is the InChIKey of N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide?
The InChIKey is VWGNLBUZEZUULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13Cl2F7N2O3S/c27-15-6-12(25(40,26(33,34)35)11-4-5-41-10-11)7-16(28)22(15)37-23(38)14-2-1-3-19(21(14)32)36-24(39)20-17(30)8-13(29)9-18(20)31/h1-10,40H,(H,36,39)(H,37,38).
What are the key properties of N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide?
N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide has a molecular weight of 637.36 g/mol, XLogP of 7.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2,6-dichloro-4-(2,2,2-trifluoro-1-hydroxy-1-thiophen-3-ylethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,4,6-trifluorobenzamide is sourced from PubChem (CID 86674612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).