3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea

C25H22F3N3O2 — CID 112838468

IUPAC3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1ccccc1C(F)(F)F)C(=O)Nc1cccc(COc2ccc(CC#N)cc2)c1
InChIInChI=1S/C25H22F3N3O2/c1-31(16-20-6-2-3-8-23(20)25(26,27)28)24(32)30-21-7-4-5-19(15-21)17-33-22-11-9-18(10-12-22)13-14-29/h2-12,15H,13,16-17H2,1H3,(H,30,32)
InChIKeyAXMOGZJVTYVJCS-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.01
Rot. Bonds7

About 3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea

3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 112838468) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID112838468
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1ccccc1C(F)(F)F)C(=O)Nc1cccc(COc2ccc(CC#N)cc2)c1
InChIInChI=1S/C25H22F3N3O2/c1-31(16-20-6-2-3-8-23(20)25(26,27)28)24(32)30-21-7-4-5-19(15-21)17-33-22-11-9-18(10-12-22)13-14-29/h2-12,15H,13,16-17H2,1H3,(H,30,32)
InChIKeyAXMOGZJVTYVJCS-UHFFFAOYSA-N
XLogP6.01
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]cyclopentanecarboxamide
CID 154833379
3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86987977
3-[3-[(3-fluorophenyl)methoxy]phenyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 52667538
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide
CID 112836203
N-methyl-3-(pyridin-3-ylmethoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 55775742
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 87005435
1-methyl-3-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 112829816
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 78901674
1-[(3-fluorophenyl)methyl]-3-[3-(methoxymethyl)phenyl]-1-methylurea
CID 86988690
N-[3-(phenoxymethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 91610384
ethyl N-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]carbamate
CID 30011094
tert-butyl N-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]carbamate
CID 156784847

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea (CID 112838468) is 3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea is CN(Cc1ccccc1C(F)(F)F)C(=O)Nc1cccc(COc2ccc(CC#N)cc2)c1.
What is the InChIKey of 3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is AXMOGZJVTYVJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-31(16-20-6-2-3-8-23(20)25(26,27)28)24(32)30-21-7-4-5-19(15-21)17-33-22-11-9-18(10-12-22)13-14-29/h2-12,15H,13,16-17H2,1H3,(H,30,32).
What are the key properties of 3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 453.46 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 112838468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).