1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea

C20H20F6N2O3 — CID 3863673

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
SMILESCCOc1ccc(CCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C20H20F6N2O3/c1-3-31-16-5-4-12(8-17(16)30-2)6-7-27-18(29)28-15-10-13(19(21,22)23)9-14(11-15)20(24,25)26/h4-5,8-11H,3,6-7H2,1-2H3,(H2,27,28,29)
InChIKeyUAFXSPLKVXFUCB-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.50
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea (PubChem CID 3863673) has the molecular formula C20H20F6N2O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
PubChem CID3863673
Molecular FormulaC20H20F6N2O3
Molecular Weight450.38 g/mol
Exact Mass450.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
SMILESCCOc1ccc(CCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C20H20F6N2O3/c1-3-31-16-5-4-12(8-17(16)30-2)6-7-27-18(29)28-15-10-13(19(21,22)23)9-14(11-15)20(24,25)26/h4-5,8-11H,3,6-7H2,1-2H3,(H2,27,28,29)
InChIKeyUAFXSPLKVXFUCB-UHFFFAOYSA-N
XLogP5.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-Difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 934870
1-(4-Chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 727786
N-(4-ethoxybenzyl)-N'-phenylurea
CID 757706
1-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 2508573
N-(2,3-dihydrobenzo[b]furan-5-ylmethyl)-N'-phenylurea
CID 2742252
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-phenylurea
CID 3342378
N-(3,5-dimethylphenyl)-N'-(4-methoxybenzyl)urea
CID 6468212
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 728866
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(4-fluorophenyl)urea
CID 729222
4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-1,3-dihydro-2H-imidazol-2-one
CID 2135734
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(4-ethoxyphenyl)urea
CID 2215009

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea (CID 3863673) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea is CCOc1ccc(CCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea?
The InChIKey is UAFXSPLKVXFUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2O3/c1-3-31-16-5-4-12(8-17(16)30-2)6-7-27-18(29)28-15-10-13(19(21,22)23)9-14(11-15)20(24,25)26/h4-5,8-11H,3,6-7H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea has a molecular weight of 450.38 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 3863673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).