3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

C25H18F8N2O2 — CID 142693784

IUPAC3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1ccc(C(N)=O)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C25H18F8N2O2/c1-12-9-15(23(27,24(28,29)30)25(31,32)33)10-13(2)20(12)17-8-7-14(21(34)36)11-19(17)35-22(37)16-5-3-4-6-18(16)26/h3-11H,1-2H3,(H2,34,36)(H,35,37)
InChIKeySBHSHEUKIWNUCB-UHFFFAOYSA-N
MW530.42 g/mol
LogP6.75
Rot. Bonds5

About 3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (PubChem CID 142693784) has the molecular formula C25H18F8N2O2 and a molecular weight of 530.42 g/mol. Its IUPAC name is 3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.

Molecular Properties

Compound Name3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
PubChem CID142693784
Molecular FormulaC25H18F8N2O2
Molecular Weight530.42 g/mol
Exact Mass530.12
IUPAC Name3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1ccc(C(N)=O)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C25H18F8N2O2/c1-12-9-15(23(27,24(28,29)30)25(31,32)33)10-13(2)20(12)17-8-7-14(21(34)36)11-19(17)35-22(37)16-5-3-4-6-18(16)26/h3-11H,1-2H3,(H2,34,36)(H,35,37)
InChIKeySBHSHEUKIWNUCB-UHFFFAOYSA-N
XLogP6.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The IUPAC name of 3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide (CID 142693784) is 3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide.
What is the SMILES notation for 3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The canonical SMILES for 3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1ccc(C(N)=O)cc1NC(=O)c1ccccc1F.
What is the InChIKey of 3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
The InChIKey is SBHSHEUKIWNUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F8N2O2/c1-12-9-15(23(27,24(28,29)30)25(31,32)33)10-13(2)20(12)17-8-7-14(21(34)36)11-19(17)35-22(37)16-5-3-4-6-18(16)26/h3-11H,1-2H3,(H2,34,36)(H,35,37).
What are the key properties of 3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide?
3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide has a molecular weight of 530.42 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorobenzoyl)amino]-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide is sourced from PubChem (CID 142693784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).