1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

C17H15ClF4N2O2 — CID 3724708

IUPAC1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESO=C(Nc1cccc(F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F
InChIInChI=1S/C17H15ClF4N2O2/c18-12-6-4-11(5-7-12)9-24(10-15(25)17(20,21)22)16(26)23-14-3-1-2-13(19)8-14/h1-8,15,25H,9-10H2,(H,23,26)
InChIKeyOXCANWVRLOKZDW-UHFFFAOYSA-N
MW390.76 g/mol
LogP4.44
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 3724708) has the molecular formula C17H15ClF4N2O2 and a molecular weight of 390.76 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID3724708
Molecular FormulaC17H15ClF4N2O2
Molecular Weight390.76 g/mol
Exact Mass390.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESO=C(Nc1cccc(F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F
InChIInChI=1S/C17H15ClF4N2O2/c18-12-6-4-11(5-7-12)9-24(10-15(25)17(20,21)22)16(26)23-14-3-1-2-13(19)8-14/h1-8,15,25H,9-10H2,(H,23,26)
InChIKeyOXCANWVRLOKZDW-UHFFFAOYSA-N
XLogP4.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 3724708) is 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is O=C(Nc1cccc(F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is OXCANWVRLOKZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N2O2/c18-12-6-4-11(5-7-12)9-24(10-15(25)17(20,21)22)16(26)23-14-3-1-2-13(19)8-14/h1-8,15,25H,9-10H2,(H,23,26).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 390.76 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 3724708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).