N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide

C28H19BrF10N2O2 — CID 163916762

IUPACN-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide
SMILESO=C(Cc1c(Br)cc(C(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(N(CC2CC2)C(=O)c2ccncc2)c1F
InChIInChI=1S/C28H19BrF10N2O2/c29-20-11-16(24(27(34,35)36)28(37,38)39)10-19(26(31,32)33)18(20)12-22(42)17-2-1-3-21(23(17)30)41(13-14-4-5-14)25(43)15-6-8-40-9-7-15/h1-3,6-11,14,24H,4-5,12-13H2
InChIKeyBWYKYGOEKCEYTG-UHFFFAOYSA-N
MW685.36 g/mol
LogP8.69
Rot. Bonds8

About N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide

N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide (PubChem CID 163916762) has the molecular formula C28H19BrF10N2O2 and a molecular weight of 685.36 g/mol. Its IUPAC name is N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide
PubChem CID163916762
Molecular FormulaC28H19BrF10N2O2
Molecular Weight685.36 g/mol
Exact Mass684.05
IUPAC NameN-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide
SMILESO=C(Cc1c(Br)cc(C(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(N(CC2CC2)C(=O)c2ccncc2)c1F
InChIInChI=1S/C28H19BrF10N2O2/c29-20-11-16(24(27(34,35)36)28(37,38)39)10-19(26(31,32)33)18(20)12-22(42)17-2-1-3-21(23(17)30)41(13-14-4-5-14)25(43)15-6-8-40-9-7-15/h1-3,6-11,14,24H,4-5,12-13H2
InChIKeyBWYKYGOEKCEYTG-UHFFFAOYSA-N
XLogP8.69
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.36
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide (CID 163916762) is N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide is O=C(Cc1c(Br)cc(C(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(N(CC2CC2)C(=O)c2ccncc2)c1F.
What is the InChIKey of N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide?
The InChIKey is BWYKYGOEKCEYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrF10N2O2/c29-20-11-16(24(27(34,35)36)28(37,38)39)10-19(26(31,32)33)18(20)12-22(42)17-2-1-3-21(23(17)30)41(13-14-4-5-14)25(43)15-6-8-40-9-7-15/h1-3,6-11,14,24H,4-5,12-13H2.
What are the key properties of N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide?
N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide has a molecular weight of 685.36 g/mol, XLogP of 8.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-(cyclopropylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163916762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).