N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide

C27H22F7N3O4 — CID 14626955

IUPACN-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
SMILESCc1cc(NC(=O)NC(=O)c2c(F)cccc2F)cnc1OC(c1ccc2c(c1)CC(C)(C)O2)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H22F7N3O4/c1-13-9-16(36-24(39)37-22(38)20-17(28)5-4-6-18(20)29)12-35-23(13)40-21(26(30,31)27(32,33)34)14-7-8-19-15(10-14)11-25(2,3)41-19/h4-10,12,21H,11H2,1-3H3,(H2,36,37,38,39)
InChIKeyZVMDQOBISXOPII-UHFFFAOYSA-N
MW585.48 g/mol
LogP6.66
Rot. Bonds6

About N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide

N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide (PubChem CID 14626955) has the molecular formula C27H22F7N3O4 and a molecular weight of 585.48 g/mol. Its IUPAC name is N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
PubChem CID14626955
Molecular FormulaC27H22F7N3O4
Molecular Weight585.48 g/mol
Exact Mass585.15
IUPAC NameN-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
SMILESCc1cc(NC(=O)NC(=O)c2c(F)cccc2F)cnc1OC(c1ccc2c(c1)CC(C)(C)O2)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H22F7N3O4/c1-13-9-16(36-24(39)37-22(38)20-17(28)5-4-6-18(20)29)12-35-23(13)40-21(26(30,31)27(32,33)34)14-7-8-19-15(10-14)11-25(2,3)41-19/h4-10,12,21H,11H2,1-3H3,(H2,36,37,38,39)
InChIKeyZVMDQOBISXOPII-UHFFFAOYSA-N
XLogP6.66
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.48
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide (CID 14626955) is N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide is Cc1cc(NC(=O)NC(=O)c2c(F)cccc2F)cnc1OC(c1ccc2c(c1)CC(C)(C)O2)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide?
The InChIKey is ZVMDQOBISXOPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F7N3O4/c1-13-9-16(36-24(39)37-22(38)20-17(28)5-4-6-18(20)29)12-35-23(13)40-21(26(30,31)27(32,33)34)14-7-8-19-15(10-14)11-25(2,3)41-19/h4-10,12,21H,11H2,1-3H3,(H2,36,37,38,39).
What are the key properties of N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide?
N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide has a molecular weight of 585.48 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,3,3,3-pentafluoropropoxy]-5-methyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 14626955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).