1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C17H26F2N2O3 — CID 111751108

IUPAC1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NC(C)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H26F2N2O3/c1-10(22)8-17(3,4)9-20-16(24)21-11(2)15(23)12-5-6-13(18)14(19)7-12/h5-7,10-11,15,22-23H,8-9H2,1-4H3,(H2,20,21,24)
InChIKeyCCTDRZXRQGQDBH-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.48
Rot. Bonds7

About 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111751108) has the molecular formula C17H26F2N2O3 and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111751108
Molecular FormulaC17H26F2N2O3
Molecular Weight344.40 g/mol
Exact Mass344.19
IUPAC Name1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NC(C)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H26F2N2O3/c1-10(22)8-17(3,4)9-20-16(24)21-11(2)15(23)12-5-6-13(18)14(19)7-12/h5-7,10-11,15,22-23H,8-9H2,1-4H3,(H2,20,21,24)
InChIKeyCCTDRZXRQGQDBH-UHFFFAOYSA-N
XLogP2.48
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 111751026
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]urea
CID 111751065
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 111751041
1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111503860
1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474799
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-(4-methylphenyl)propyl]urea
CID 111504028
1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111603978
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474580
2,5-difluoro-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111479742
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(1-methylpyrazol-3-yl)urea
CID 111750934
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 111750886

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111751108) is 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)NC(C)C(O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is CCTDRZXRQGQDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2O3/c1-10(22)8-17(3,4)9-20-16(24)21-11(2)15(23)12-5-6-13(18)14(19)7-12/h5-7,10-11,15,22-23H,8-9H2,1-4H3,(H2,20,21,24).
What are the key properties of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 344.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111751108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).