1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C21H22Cl2F3N3O2 — CID 10184033

IUPAC1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C21H22Cl2F3N3O2/c22-18-6-3-15(9-19(18)23)12-29-7-8-31-17(13-29)11-28-20(30)27-10-14-1-4-16(5-2-14)21(24,25)26/h1-6,9,17H,7-8,10-13H2,(H2,27,28,30)
InChIKeyHTXCODFREIEENI-UHFFFAOYSA-N
MW476.33 g/mol
LogP4.71
Rot. Bonds6

About 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 10184033) has the molecular formula C21H22Cl2F3N3O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID10184033
Molecular FormulaC21H22Cl2F3N3O2
Molecular Weight476.33 g/mol
Exact Mass475.10
IUPAC Name1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C21H22Cl2F3N3O2/c22-18-6-3-15(9-19(18)23)12-29-7-8-31-17(13-29)11-28-20(30)27-10-14-1-4-16(5-2-14)21(24,25)26/h1-6,9,17H,7-8,10-13H2,(H2,27,28,30)
InChIKeyHTXCODFREIEENI-UHFFFAOYSA-N
XLogP4.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 10184033) is 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.
What is the InChIKey of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is HTXCODFREIEENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O2/c22-18-6-3-15(9-19(18)23)12-29-7-8-31-17(13-29)11-28-20(30)27-10-14-1-4-16(5-2-14)21(24,25)26/h1-6,9,17H,7-8,10-13H2,(H2,27,28,30).
What are the key properties of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 476.33 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 10184033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).