2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide

C25H13BrF13N3O2 — CID 87288855

IUPAC2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1cccnc1Br)c1cccc(C(=O)Nc2c(C(F)(F)F)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C25H13BrF13N3O2/c1-42(20(44)14-6-3-7-40-18(14)26)13-5-2-4-11(8-13)19(43)41-17-15(22(28,29)30)9-12(10-16(17)23(31,32)33)21(27,24(34,35)36)25(37,38)39/h2-10H,1H3,(H,41,43)
InChIKeyLJYAZHAQRKGGOA-UHFFFAOYSA-N
MW714.28 g/mol
LogP8.70
Rot. Bonds5

About 2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide

2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide (PubChem CID 87288855) has the molecular formula C25H13BrF13N3O2 and a molecular weight of 714.28 g/mol. Its IUPAC name is 2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide
PubChem CID87288855
Molecular FormulaC25H13BrF13N3O2
Molecular Weight714.28 g/mol
Exact Mass713.00
IUPAC Name2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1cccnc1Br)c1cccc(C(=O)Nc2c(C(F)(F)F)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C25H13BrF13N3O2/c1-42(20(44)14-6-3-7-40-18(14)26)13-5-2-4-11(8-13)19(43)41-17-15(22(28,29)30)9-12(10-16(17)23(31,32)33)21(27,24(34,35)36)25(37,38)39/h2-10H,1H3,(H,41,43)
InChIKeyLJYAZHAQRKGGOA-UHFFFAOYSA-N
XLogP8.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.28
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide (CID 87288855) is 2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide is CN(C(=O)c1cccnc1Br)c1cccc(C(=O)Nc2c(C(F)(F)F)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of 2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide?
The InChIKey is LJYAZHAQRKGGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13BrF13N3O2/c1-42(20(44)14-6-3-7-40-18(14)26)13-5-2-4-11(8-13)19(43)41-17-15(22(28,29)30)9-12(10-16(17)23(31,32)33)21(27,24(34,35)36)25(37,38)39/h2-10H,1H3,(H,41,43).
What are the key properties of 2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide?
2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide has a molecular weight of 714.28 g/mol, XLogP of 8.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 87288855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).