3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide

C25H14F11IN2O2 — CID 87359863

IUPAC3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(-c2ccccc2C(N)=O)c1F)c1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H14F11IN2O2/c1-39(21(41)15-8-4-7-13(18(15)26)12-5-2-3-6-14(12)20(38)40)19-16(23(28,29)30)9-11(10-17(19)37)22(27,24(31,32)33)25(34,35)36/h2-10H,1H3,(H2,38,40)
InChIKeyKNLFNJWCROKCCA-UHFFFAOYSA-N
MW710.28 g/mol
LogP7.78
Rot. Bonds5

About 3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide

3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide (PubChem CID 87359863) has the molecular formula C25H14F11IN2O2 and a molecular weight of 710.28 g/mol. Its IUPAC name is 3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide
PubChem CID87359863
Molecular FormulaC25H14F11IN2O2
Molecular Weight710.28 g/mol
Exact Mass709.99
IUPAC Name3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(-c2ccccc2C(N)=O)c1F)c1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H14F11IN2O2/c1-39(21(41)15-8-4-7-13(18(15)26)12-5-2-3-6-14(12)20(38)40)19-16(23(28,29)30)9-11(10-17(19)37)22(27,24(31,32)33)25(34,35)36/h2-10H,1H3,(H2,38,40)
InChIKeyKNLFNJWCROKCCA-UHFFFAOYSA-N
XLogP7.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.28
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 69461429
[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
2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide
CID 87359160
2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 154036830
N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 138497292
1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone
CID 58297526
2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87288739
N-[3-[2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-methylbenzamide
CID 58298663
2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide
CID 87289252
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
2-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 140533162
3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87289016

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
The IUPAC name of 3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide (CID 87359863) is 3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
The canonical SMILES for 3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide is CN(C(=O)c1cccc(-c2ccccc2C(N)=O)c1F)c1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
The InChIKey is KNLFNJWCROKCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F11IN2O2/c1-39(21(41)15-8-4-7-13(18(15)26)12-5-2-3-6-14(12)20(38)40)19-16(23(28,29)30)9-11(10-17(19)37)22(27,24(31,32)33)25(34,35)36/h2-10H,1H3,(H2,38,40).
What are the key properties of 3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide?
3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide has a molecular weight of 710.28 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 87359863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).