4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide (PubChem CID 175374091) has the molecular formula C33H30ClF3N6O4 and a molecular weight of 667.09 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name	4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide
PubChem CID	175374091
Molecular Formula	C33H30ClF3N6O4
Molecular Weight	667.09 g/mol
Exact Mass	666.20
IUPAC Name	4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide
SMILES	CCCC(CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)NC(=O)C=Cc1cccnc1
InChI	InChI=1S/C33H30ClF3N6O4/c1-2-4-24(41-30(44)13-6-21-5-3-15-38-19-21)20-40-31(45)29-18-26(14-16-39-29)47-25-10-7-22(8-11-25)42-32(46)43-23-9-12-28(34)27(17-23)33(35,36)37/h3,5-19,24H,2,4,20H2,1H3,(H,40,45)(H,41,44)(H2,42,43,46)
InChIKey	FOPOKBXJQSNELU-UHFFFAOYSA-N
XLogP	7.31
TPSA	134.34 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.09
LogP ≤ 5	7.31
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-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide (CID 175374091) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide is CCCC(CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)NC(=O)C=Cc1cccnc1.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide?

The InChIKey is FOPOKBXJQSNELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N6O4/c1-2-4-24(41-30(44)13-6-21-5-3-15-38-19-21)20-40-31(45)29-18-26(14-16-39-29)47-25-10-7-22(8-11-25)42-32(46)43-23-9-12-28(34)27(17-23)33(35,36)37/h3,5-19,24H,2,4,20H2,1H3,(H,40,45)(H,41,44)(H2,42,43,46).

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide has a molecular weight of 667.09 g/mol, XLogP of 7.31, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(3-pyridin-3-ylprop-2-enoylamino)pentyl]pyridine-2-carboxamide is sourced from PubChem (CID 175374091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).