4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide

About 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide

4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide (PubChem CID 155672622) has the molecular formula C34H32BrF3N6O4 and a molecular weight of 725.57 g/mol. Its IUPAC name is 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name	4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide
PubChem CID	155672622
Molecular Formula	C34H32BrF3N6O4
Molecular Weight	725.57 g/mol
Exact Mass	724.16
IUPAC Name	4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide
SMILES	CCCCC(CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)ccn1)NC(=O)/C=C/c1cccnc1
InChI	InChI=1S/C34H32BrF3N6O4/c1-2-3-6-25(42-31(45)14-7-22-5-4-16-39-20-22)21-41-32(46)30-19-27(15-17-40-30)48-26-11-8-23(9-12-26)43-33(47)44-24-10-13-29(35)28(18-24)34(36,37)38/h4-5,7-20,25H,2-3,6,21H2,1H3,(H,41,46)(H,42,45)(H2,43,44,47)/b14-7+
InChIKey	ODENPHQESCWQJB-VGOFMYFVSA-N
XLogP	7.81
TPSA	134.34 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.57
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide (CID 155672622) is 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide is CCCCC(CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)ccn1)NC(=O)/C=C/c1cccnc1.

What is the InChIKey of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide?

The InChIKey is ODENPHQESCWQJB-VGOFMYFVSA-N. The full InChI is InChI=1S/C34H32BrF3N6O4/c1-2-3-6-25(42-31(45)14-7-22-5-4-16-39-20-22)21-41-32(46)30-19-27(15-17-40-30)48-26-11-8-23(9-12-26)43-33(47)44-24-10-13-29(35)28(18-24)34(36,37)38/h4-5,7-20,25H,2-3,6,21H2,1H3,(H,41,46)(H,42,45)(H2,43,44,47)/b14-7+.

What are the key properties of 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide?

4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide has a molecular weight of 725.57 g/mol, XLogP of 7.81, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexyl]pyridine-2-carboxamide is sourced from PubChem (CID 155672622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).