3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide

C25H15F11N2O2 — CID 162620992

IUPAC3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1cccc(NC(=O)c2ccccc2)c1F
InChIInChI=1S/C25H15F11N2O2/c1-12-10-14(22(27,24(31,32)33)25(34,35)36)11-16(23(28,29)30)19(12)38-21(40)15-8-5-9-17(18(15)26)37-20(39)13-6-3-2-4-7-13/h2-11H,1H3,(H,37,39)(H,38,40)
InChIKeyBSEVEVDVTKSKNR-UHFFFAOYSA-N
MW584.39 g/mol
LogP7.95
Rot. Bonds5

About 3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide

3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide (PubChem CID 162620992) has the molecular formula C25H15F11N2O2 and a molecular weight of 584.39 g/mol. Its IUPAC name is 3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
PubChem CID162620992
Molecular FormulaC25H15F11N2O2
Molecular Weight584.39 g/mol
Exact Mass584.10
IUPAC Name3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1cccc(NC(=O)c2ccccc2)c1F
InChIInChI=1S/C25H15F11N2O2/c1-12-10-14(22(27,24(31,32)33)25(34,35)36)11-16(23(28,29)30)19(12)38-21(40)15-8-5-9-17(18(15)26)37-20(39)13-6-3-2-4-7-13/h2-11H,1H3,(H,37,39)(H,38,40)
InChIKeyBSEVEVDVTKSKNR-UHFFFAOYSA-N
XLogP7.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.39
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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
3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87288830
[3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid
CID 156509559
CID 162561475
CID 162561475
3-[benzoyl(methyl)amino]-N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 87288766
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 118358028
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 146573644
2-fluoro-3-(methylamino)-N-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-sulfanyl-6-(trifluoromethyl)phenyl]benzamide
CID 130328582
3-[benzamido(fluoro)methyl]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 155754129
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide
CID 156787357
3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 89104206
N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide
CID 143940757

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide (CID 162620992) is 3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1cccc(NC(=O)c2ccccc2)c1F.
What is the InChIKey of 3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BSEVEVDVTKSKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F11N2O2/c1-12-10-14(22(27,24(31,32)33)25(34,35)36)11-16(23(28,29)30)19(12)38-21(40)15-8-5-9-17(18(15)26)37-20(39)13-6-3-2-4-7-13/h2-11H,1H3,(H,37,39)(H,38,40).
What are the key properties of 3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?
3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide has a molecular weight of 584.39 g/mol, XLogP of 7.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162620992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).