5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide

C29H33ClFN5O4 — CID 25125637

IUPAC5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(OCCCN4CCN(C)CC4)c(Cl)c3)cc2)ccc1F
InChIInChI=1S/C29H33ClFN5O4/c1-32-28(37)24-19-23(9-10-26(24)31)40-22-7-4-20(5-8-22)33-29(38)34-21-6-11-27(25(30)18-21)39-17-3-12-36-15-13-35(2)14-16-36/h4-11,18-19H,3,12-17H2,1-2H3,(H,32,37)(H2,33,34,38)
InChIKeyZFYZPXWRDPGWRS-UHFFFAOYSA-N
MW570.07 g/mol
LogP5.29
Rot. Bonds10

About 5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide

5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide (PubChem CID 25125637) has the molecular formula C29H33ClFN5O4 and a molecular weight of 570.07 g/mol. Its IUPAC name is 5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide
PubChem CID25125637
Molecular FormulaC29H33ClFN5O4
Molecular Weight570.07 g/mol
Exact Mass569.22
IUPAC Name5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(OCCCN4CCN(C)CC4)c(Cl)c3)cc2)ccc1F
InChIInChI=1S/C29H33ClFN5O4/c1-32-28(37)24-19-23(9-10-26(24)31)40-22-7-4-20(5-8-22)33-29(38)34-21-6-11-27(25(30)18-21)39-17-3-12-36-15-13-35(2)14-16-36/h4-11,18-19H,3,12-17H2,1-2H3,(H,32,37)(H2,33,34,38)
InChIKeyZFYZPXWRDPGWRS-UHFFFAOYSA-N
XLogP5.29
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.07
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide (CID 25125637) is 5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(OCCCN4CCN(C)CC4)c(Cl)c3)cc2)ccc1F.
What is the InChIKey of 5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide?
The InChIKey is ZFYZPXWRDPGWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O4/c1-32-28(37)24-19-23(9-10-26(24)31)40-22-7-4-20(5-8-22)33-29(38)34-21-6-11-27(25(30)18-21)39-17-3-12-36-15-13-35(2)14-16-36/h4-11,18-19H,3,12-17H2,1-2H3,(H,32,37)(H2,33,34,38).
What are the key properties of 5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide?
5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide has a molecular weight of 570.07 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]carbamoylamino]phenoxy]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 25125637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).