1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea

C17H21F2N3O2 — CID 97098057

IUPAC1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
SMILESCCC[C@@H](NC(=O)NCc1nc(C)c(C)o1)c1ccc(F)cc1F
InChIInChI=1S/C17H21F2N3O2/c1-4-5-15(13-7-6-12(18)8-14(13)19)22-17(23)20-9-16-21-10(2)11(3)24-16/h6-8,15H,4-5,9H2,1-3H3,(H2,20,22,23)/t15-/m1/s1
InChIKeyBYOCDZLSRXWWBF-OAHLLOKOSA-N
MW337.37 g/mol
LogP3.91
Rot. Bonds6

About 1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea

1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea (PubChem CID 97098057) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
PubChem CID97098057
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
SMILESCCC[C@@H](NC(=O)NCc1nc(C)c(C)o1)c1ccc(F)cc1F
InChIInChI=1S/C17H21F2N3O2/c1-4-5-15(13-7-6-12(18)8-14(13)19)22-17(23)20-9-16-21-10(2)11(3)24-16/h6-8,15H,4-5,9H2,1-3H3,(H2,20,22,23)/t15-/m1/s1
InChIKeyBYOCDZLSRXWWBF-OAHLLOKOSA-N
XLogP3.91
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
The IUPAC name of 1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea (CID 97098057) is 1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
The canonical SMILES for 1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea is CCC[C@@H](NC(=O)NCc1nc(C)c(C)o1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
The InChIKey is BYOCDZLSRXWWBF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-4-5-15(13-7-6-12(18)8-14(13)19)22-17(23)20-9-16-21-10(2)11(3)24-16/h6-8,15H,4-5,9H2,1-3H3,(H2,20,22,23)/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea has a molecular weight of 337.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-difluorophenyl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea is sourced from PubChem (CID 97098057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).