3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea

C20H23F3N2O4 — CID 112825655

IUPAC3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea
SMILESCOc1ccc(NC(=O)N(C)CCCOc2ccccc2)cc1OCC(F)(F)F
InChIInChI=1S/C20H23F3N2O4/c1-25(11-6-12-28-16-7-4-3-5-8-16)19(26)24-15-9-10-17(27-2)18(13-15)29-14-20(21,22)23/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,24,26)
InChIKeyJCPBKTOQDMZSJO-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.57
Rot. Bonds9

About 3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea

3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea (PubChem CID 112825655) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea.

Molecular Properties

Compound Name3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea
PubChem CID112825655
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea
SMILESCOc1ccc(NC(=O)N(C)CCCOc2ccccc2)cc1OCC(F)(F)F
InChIInChI=1S/C20H23F3N2O4/c1-25(11-6-12-28-16-7-4-3-5-8-16)19(26)24-15-9-10-17(27-2)18(13-15)29-14-20(21,22)23/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,24,26)
InChIKeyJCPBKTOQDMZSJO-UHFFFAOYSA-N
XLogP4.57
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 112825805
3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075590
3-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-phenylpropanamide
CID 119949715
2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate
CID 65168993
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea
CID 112826091
2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-2-methylpropanamide
CID 119286134
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
3-(2-fluorophenyl)-1-methyl-1-(3-phenoxypropyl)urea
CID 86980273
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea
CID 112825815
N-(3,4-dimethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 54781369
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxyphenyl)-1-methylurea
CID 51328279
(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119717616

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea?
The IUPAC name of 3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea (CID 112825655) is 3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea.
What is the SMILES notation for 3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea?
The canonical SMILES for 3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea is COc1ccc(NC(=O)N(C)CCCOc2ccccc2)cc1OCC(F)(F)F.
What is the InChIKey of 3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea?
The InChIKey is JCPBKTOQDMZSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c1-25(11-6-12-28-16-7-4-3-5-8-16)19(26)24-15-9-10-17(27-2)18(13-15)29-14-20(21,22)23/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,24,26).
What are the key properties of 3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea?
3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea has a molecular weight of 412.41 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea is sourced from PubChem (CID 112825655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).