4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide

C28H17F10N3O — CID 58921496

IUPAC4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)n1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H17F10N3O/c29-19-13-12-17(14-18(19)26(30,31)32)24(42)41-25(15-16-6-2-1-3-7-16,20-8-4-10-22(39-20)27(33,34)35)21-9-5-11-23(40-21)28(36,37)38/h1-14H,15H2,(H,41,42)
InChIKeyFAHZUVGZVHFVBZ-UHFFFAOYSA-N
MW601.44 g/mol
LogP7.59
Rot. Bonds6

About 4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide

4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 58921496) has the molecular formula C28H17F10N3O and a molecular weight of 601.44 g/mol. Its IUPAC name is 4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID58921496
Molecular FormulaC28H17F10N3O
Molecular Weight601.44 g/mol
Exact Mass601.12
IUPAC Name4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)n1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H17F10N3O/c29-19-13-12-17(14-18(19)26(30,31)32)24(42)41-25(15-16-6-2-1-3-7-16,20-8-4-10-22(39-20)27(33,34)35)21-9-5-11-23(40-21)28(36,37)38/h1-14H,15H2,(H,41,42)
InChIKeyFAHZUVGZVHFVBZ-UHFFFAOYSA-N
XLogP7.59
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.44
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide (CID 58921496) is 4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide is O=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)n1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FAHZUVGZVHFVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F10N3O/c29-19-13-12-17(14-18(19)26(30,31)32)24(42)41-25(15-16-6-2-1-3-7-16,20-8-4-10-22(39-20)27(33,34)35)21-9-5-11-23(40-21)28(36,37)38/h1-14H,15H2,(H,41,42).
What are the key properties of 4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide?
4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 601.44 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-phenyl-1,1-bis[6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58921496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).