N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide

C25H13BrF12N2O3 — CID 138497314

IUPACN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
SMILESCN(C(=O)c1ccc(F)cc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)(F)F)c1F
InChIInChI=1S/C25H13BrF12N2O3/c1-40(21(42)11-5-7-13(27)8-6-11)16-4-2-3-14(18(16)28)20(41)39-19-15(26)9-12(10-17(19)43-25(36,37)38)22(29,23(30,31)32)24(33,34)35/h2-10H,1H3,(H,39,41)
InChIKeyMRUGJHYDOCXNNK-UHFFFAOYSA-N
MW697.27 g/mol
LogP8.44
Rot. Bonds6

About N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide (PubChem CID 138497314) has the molecular formula C25H13BrF12N2O3 and a molecular weight of 697.27 g/mol. Its IUPAC name is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide.

Molecular Properties

Compound NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
PubChem CID138497314
Molecular FormulaC25H13BrF12N2O3
Molecular Weight697.27 g/mol
Exact Mass695.99
IUPAC NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
SMILESCN(C(=O)c1ccc(F)cc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)(F)F)c1F
InChIInChI=1S/C25H13BrF12N2O3/c1-40(21(42)11-5-7-13(27)8-6-11)16-4-2-3-14(18(16)28)20(41)39-19-15(26)9-12(10-17(19)43-25(36,37)38)22(29,23(30,31)32)24(33,34)35/h2-10H,1H3,(H,39,41)
InChIKeyMRUGJHYDOCXNNK-UHFFFAOYSA-N
XLogP8.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.27
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide?
The IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide (CID 138497314) is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide.
What is the SMILES notation for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide?
The canonical SMILES for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide is CN(C(=O)c1ccc(F)cc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)(F)F)c1F.
What is the InChIKey of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide?
The InChIKey is MRUGJHYDOCXNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13BrF12N2O3/c1-40(21(42)11-5-7-13(27)8-6-11)16-4-2-3-14(18(16)28)20(41)39-19-15(26)9-12(10-17(19)43-25(36,37)38)22(29,23(30,31)32)24(33,34)35/h2-10H,1H3,(H,39,41).
What are the key properties of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide?
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide has a molecular weight of 697.27 g/mol, XLogP of 8.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide is sourced from PubChem (CID 138497314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).