N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide

C23H20F3N3O4 — CID 150230489

IUPACN-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
SMILESO=C(NCc1ccccc1ONC(=O)c1ccccc1)Nc1cc(CO)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)18-10-15(14-30)11-19(12-18)28-22(32)27-13-17-8-4-5-9-20(17)33-29-21(31)16-6-2-1-3-7-16/h1-12,30H,13-14H2,(H,29,31)(H2,27,28,32)
InChIKeyFVJGINMZKKTCJJ-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.24
Rot. Bonds7

About N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide

N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide (PubChem CID 150230489) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide.

Molecular Properties

Compound NameN-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
PubChem CID150230489
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC NameN-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
SMILESO=C(NCc1ccccc1ONC(=O)c1ccccc1)Nc1cc(CO)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)18-10-15(14-30)11-19(12-18)28-22(32)27-13-17-8-4-5-9-20(17)33-29-21(31)16-6-2-1-3-7-16/h1-12,30H,13-14H2,(H,29,31)(H2,27,28,32)
InChIKeyFVJGINMZKKTCJJ-UHFFFAOYSA-N
XLogP4.24
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
4-[[2-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669548
ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
CID 145268881
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-propan-2-yloxyphenyl)acetamide
CID 120605307
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
N-[(2-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272108
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(2-phenoxyphenyl)urea
CID 3763327
tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 117236612
4-[2-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
CID 126669544

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide?
The IUPAC name of N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide (CID 150230489) is N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide.
What is the SMILES notation for N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide?
The canonical SMILES for N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide is O=C(NCc1ccccc1ONC(=O)c1ccccc1)Nc1cc(CO)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide?
The InChIKey is FVJGINMZKKTCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c24-23(25,26)18-10-15(14-30)11-19(12-18)28-22(32)27-13-17-8-4-5-9-20(17)33-29-21(31)16-6-2-1-3-7-16/h1-12,30H,13-14H2,(H,29,31)(H2,27,28,32).
What are the key properties of N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide?
N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide has a molecular weight of 459.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide is sourced from PubChem (CID 150230489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).