N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide

C28H25F7N2O4S — CID 87300902

IUPACN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccccc1-c1cccc(C(=O)N(C)CS(C)(=O)=O)c1
InChIInChI=1S/C28H25F7N2O4S/c1-16-12-20(26(29,27(30,31)32)28(33,34)35)13-17(2)23(16)36-24(38)22-11-6-5-10-21(22)18-8-7-9-19(14-18)25(39)37(3)15-42(4,40)41/h5-14H,15H2,1-4H3,(H,36,38)
InChIKeyCNMKBOFLKNTXCL-UHFFFAOYSA-N
MW618.57 g/mol
LogP6.59
Rot. Bonds7

About N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide

N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide (PubChem CID 87300902) has the molecular formula C28H25F7N2O4S and a molecular weight of 618.57 g/mol. Its IUPAC name is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide
PubChem CID87300902
Molecular FormulaC28H25F7N2O4S
Molecular Weight618.57 g/mol
Exact Mass618.14
IUPAC NameN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccccc1-c1cccc(C(=O)N(C)CS(C)(=O)=O)c1
InChIInChI=1S/C28H25F7N2O4S/c1-16-12-20(26(29,27(30,31)32)28(33,34)35)13-17(2)23(16)36-24(38)22-11-6-5-10-21(22)18-8-7-9-19(14-18)25(39)37(3)15-42(4,40)41/h5-14H,15H2,1-4H3,(H,36,38)
InChIKeyCNMKBOFLKNTXCL-UHFFFAOYSA-N
XLogP6.59
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 58399658
N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide
CID 87358803
3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
CID 58297480
3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 162620992
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid
CID 123916812
3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
CID 158140022
4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59226950
N-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-phenylbenzamide
CID 70144629
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-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 87569699

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide?
The IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide (CID 87300902) is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccccc1-c1cccc(C(=O)N(C)CS(C)(=O)=O)c1.
What is the InChIKey of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide?
The InChIKey is CNMKBOFLKNTXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7N2O4S/c1-16-12-20(26(29,27(30,31)32)28(33,34)35)13-17(2)23(16)36-24(38)22-11-6-5-10-21(22)18-8-7-9-19(14-18)25(39)37(3)15-42(4,40)41/h5-14H,15H2,1-4H3,(H,36,38).
What are the key properties of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide?
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide has a molecular weight of 618.57 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-2-[3-[methyl(methylsulfonylmethyl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 87300902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).