1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea

C23H19Cl2F3N2O4 — CID 162643113

IUPAC1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(O)CO)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H19Cl2F3N2O4/c24-17-9-15(30-22(33)29-11-13-5-7-14(8-6-13)19(32)12-31)10-18(25)21(17)16-3-1-2-4-20(16)34-23(26,27)28/h1-10,19,31-32H,11-12H2,(H2,29,30,33)
InChIKeyYMQFGTUFDCDLOO-UHFFFAOYSA-N
MW515.32 g/mol
LogP5.91
Rot. Bonds7

About 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea

1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea (PubChem CID 162643113) has the molecular formula C23H19Cl2F3N2O4 and a molecular weight of 515.32 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea
PubChem CID162643113
Molecular FormulaC23H19Cl2F3N2O4
Molecular Weight515.32 g/mol
Exact Mass514.07
IUPAC Name1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(O)CO)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H19Cl2F3N2O4/c24-17-9-15(30-22(33)29-11-13-5-7-14(8-6-13)19(32)12-31)10-18(25)21(17)16-3-1-2-4-20(16)34-23(26,27)28/h1-10,19,31-32H,11-12H2,(H2,29,30,33)
InChIKeyYMQFGTUFDCDLOO-UHFFFAOYSA-N
XLogP5.91
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.32
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea (CID 162643113) is 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(O)CO)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea?
The InChIKey is YMQFGTUFDCDLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O4/c24-17-9-15(30-22(33)29-11-13-5-7-14(8-6-13)19(32)12-31)10-18(25)21(17)16-3-1-2-4-20(16)34-23(26,27)28/h1-10,19,31-32H,11-12H2,(H2,29,30,33).
What are the key properties of 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea?
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea has a molecular weight of 515.32 g/mol, XLogP of 5.91, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea is sourced from PubChem (CID 162643113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).