[2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate

C28H15F12IN2O4 — CID 176548877

IUPAC[2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate
SMILESO=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(N(OC(=O)C2CC2)C(=O)c2ccc(F)cc2)c1F
InChIInChI=1S/C28H15F12IN2O4/c29-15-8-6-12(7-9-15)23(45)43(47-24(46)13-4-5-13)19-3-1-2-16(20(19)30)22(44)42-21-17(26(32,33)34)10-14(11-18(21)41)25(31,27(35,36)37)28(38,39)40/h1-3,6-11,13H,4-5H2,(H,42,44)
InChIKeyJAMTVQRDPAEIHR-UHFFFAOYSA-N
MW798.32 g/mol
LogP8.64
Rot. Bonds6

About [2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate

[2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate (PubChem CID 176548877) has the molecular formula C28H15F12IN2O4 and a molecular weight of 798.32 g/mol. Its IUPAC name is [2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate
PubChem CID176548877
Molecular FormulaC28H15F12IN2O4
Molecular Weight798.32 g/mol
Exact Mass797.99
IUPAC Name[2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate
SMILESO=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(N(OC(=O)C2CC2)C(=O)c2ccc(F)cc2)c1F
InChIInChI=1S/C28H15F12IN2O4/c29-15-8-6-12(7-9-15)23(45)43(47-24(46)13-4-5-13)19-3-1-2-16(20(19)30)22(44)42-21-17(26(32,33)34)10-14(11-18(21)41)25(31,27(35,36)37)28(38,39)40/h1-3,6-11,13H,4-5H2,(H,42,44)
InChIKeyJAMTVQRDPAEIHR-UHFFFAOYSA-N
XLogP8.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.32
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate?
The IUPAC name of [2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate (CID 176548877) is [2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate.
What is the SMILES notation for [2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate?
The canonical SMILES for [2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate is O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(N(OC(=O)C2CC2)C(=O)c2ccc(F)cc2)c1F.
What is the InChIKey of [2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate?
The InChIKey is JAMTVQRDPAEIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F12IN2O4/c29-15-8-6-12(7-9-15)23(45)43(47-24(46)13-4-5-13)19-3-1-2-16(20(19)30)22(44)42-21-17(26(32,33)34)10-14(11-18(21)41)25(31,27(35,36)37)28(38,39)40/h1-3,6-11,13H,4-5H2,(H,42,44).
What are the key properties of [2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate?
[2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate has a molecular weight of 798.32 g/mol, XLogP of 8.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate is sourced from PubChem (CID 176548877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).