1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea

C18H15Cl2F3N4O2 — CID 2740819

IUPAC1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCC(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C18H15Cl2F3N4O2/c1-9-15(16(27-29-9)14-11(19)4-2-5-12(14)20)26-17(28)25-8-10(18(21,22)23)13-6-3-7-24-13/h2-7,10,24H,8H2,1H3,(H2,25,26,28)
InChIKeyBFBNTRXRJWINCQ-UHFFFAOYSA-N
MW447.24 g/mol
LogP5.75
Rot. Bonds5

About 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea

1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea (PubChem CID 2740819) has the molecular formula C18H15Cl2F3N4O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea
PubChem CID2740819
Molecular FormulaC18H15Cl2F3N4O2
Molecular Weight447.24 g/mol
Exact Mass446.05
IUPAC Name1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCC(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C18H15Cl2F3N4O2/c1-9-15(16(27-29-9)14-11(19)4-2-5-12(14)20)26-17(28)25-8-10(18(21,22)23)13-6-3-7-24-13/h2-7,10,24H,8H2,1H3,(H2,25,26,28)
InChIKeyBFBNTRXRJWINCQ-UHFFFAOYSA-N
XLogP5.75
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.24
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea?
The IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea (CID 2740819) is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea.
What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea?
The canonical SMILES for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCC(c1ccc[nH]1)C(F)(F)F.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea?
The InChIKey is BFBNTRXRJWINCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O2/c1-9-15(16(27-29-9)14-11(19)4-2-5-12(14)20)26-17(28)25-8-10(18(21,22)23)13-6-3-7-24-13/h2-7,10,24H,8H2,1H3,(H2,25,26,28).
What are the key properties of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea?
1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea has a molecular weight of 447.24 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]urea is sourced from PubChem (CID 2740819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).