1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea

C20H23F3N2O4 — CID 112825774

IUPAC1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCCC(NC(=O)Nc1ccc(OC)c(OCC(F)(F)F)c1)c1ccc(OC)cc1
InChIInChI=1S/C20H23F3N2O4/c1-4-16(13-5-8-15(27-2)9-6-13)25-19(26)24-14-7-10-17(28-3)18(11-14)29-12-20(21,22)23/h5-11,16H,4,12H2,1-3H3,(H2,24,25,26)
InChIKeyGHEFRWYVCZDOHR-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.92
Rot. Bonds8

About 1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea

1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 112825774) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
PubChem CID112825774
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCCC(NC(=O)Nc1ccc(OC)c(OCC(F)(F)F)c1)c1ccc(OC)cc1
InChIInChI=1S/C20H23F3N2O4/c1-4-16(13-5-8-15(27-2)9-6-13)25-19(26)24-14-7-10-17(28-3)18(11-14)29-12-20(21,22)23/h5-11,16H,4,12H2,1-3H3,(H2,24,25,26)
InChIKeyGHEFRWYVCZDOHR-UHFFFAOYSA-N
XLogP4.92
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea
CID 112825815
1-(4-methoxyphenyl)-3-(1-phenylpropyl)urea
CID 6469359
1-cycloheptyl-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825817
2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-2-methylpropanamide
CID 119286134
1-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]urea
CID 78798433
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119717616
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
3-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-phenylpropanamide
CID 119949715
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 62733543
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea
CID 112826091
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea?
The IUPAC name of 1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea (CID 112825774) is 1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea is CCC(NC(=O)Nc1ccc(OC)c(OCC(F)(F)F)c1)c1ccc(OC)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea?
The InChIKey is GHEFRWYVCZDOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c1-4-16(13-5-8-15(27-2)9-6-13)25-19(26)24-14-7-10-17(28-3)18(11-14)29-12-20(21,22)23/h5-11,16H,4,12H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea?
1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 412.41 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 112825774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).