N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide

C24H16F7IN2O2 — CID 87631106

IUPACN-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(NC(=O)c2ccccc2I)c1
InChIInChI=1S/C24H16F7IN2O2/c1-13-11-15(22(25,23(26,27)28)24(29,30)31)9-10-19(13)34-20(35)14-5-4-6-16(12-14)33-21(36)17-7-2-3-8-18(17)32/h2-12H,1H3,(H,33,36)(H,34,35)
InChIKeyIICJOZLGIFDSJH-UHFFFAOYSA-N
MW624.29 g/mol
LogP7.39
Rot. Bonds5

About N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide

N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide (PubChem CID 87631106) has the molecular formula C24H16F7IN2O2 and a molecular weight of 624.29 g/mol. Its IUPAC name is N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide
PubChem CID87631106
Molecular FormulaC24H16F7IN2O2
Molecular Weight624.29 g/mol
Exact Mass624.01
IUPAC NameN-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(NC(=O)c2ccccc2I)c1
InChIInChI=1S/C24H16F7IN2O2/c1-13-11-15(22(25,23(26,27)28)24(29,30)31)9-10-19(13)34-20(35)14-5-4-6-16(12-14)33-21(36)17-7-2-3-8-18(17)32/h2-12H,1H3,(H,33,36)(H,34,35)
InChIKeyIICJOZLGIFDSJH-UHFFFAOYSA-N
XLogP7.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.29
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide
CID 139940791
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide
CID 140681298
2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 87288749
2-iodo-N-[4-[(3-methylbenzoyl)amino]phenyl]benzamide
CID 1089815
N-[3-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 87595403
N-(4-fluoro-2-methylphenyl)-2-iodobenzamide
CID 7924517
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
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
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-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
CID 86656563
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(1-methylsulfinylpropan-2-yl)benzene-1,2-dicarboxamide
CID 74401022
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide
CID 163591034

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide?
The IUPAC name of N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide (CID 87631106) is N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide.
What is the SMILES notation for N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide?
The canonical SMILES for N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(NC(=O)c2ccccc2I)c1.
What is the InChIKey of N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide?
The InChIKey is IICJOZLGIFDSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F7IN2O2/c1-13-11-15(22(25,23(26,27)28)24(29,30)31)9-10-19(13)34-20(35)14-5-4-6-16(12-14)33-21(36)17-7-2-3-8-18(17)32/h2-12H,1H3,(H,33,36)(H,34,35).
What are the key properties of N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide?
N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide has a molecular weight of 624.29 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide is sourced from PubChem (CID 87631106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).