1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea

C17H24F2N2O2 — CID 97260481

IUPAC1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea
SMILESCCC(CC)[C@@H]1C[C@H](NC(=O)Nc2cc(F)ccc2F)CCO1
InChIInChI=1S/C17H24F2N2O2/c1-3-11(4-2)16-10-13(7-8-23-16)20-17(22)21-15-9-12(18)5-6-14(15)19/h5-6,9,11,13,16H,3-4,7-8,10H2,1-2H3,(H2,20,21,22)/t13-,16+/m1/s1
InChIKeyJMBQOVQXTUNXCD-CJNGLKHVSA-N
MW326.39 g/mol
LogP4.07
Rot. Bonds5

About 1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea

1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea (PubChem CID 97260481) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea
PubChem CID97260481
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea
SMILESCCC(CC)[C@@H]1C[C@H](NC(=O)Nc2cc(F)ccc2F)CCO1
InChIInChI=1S/C17H24F2N2O2/c1-3-11(4-2)16-10-13(7-8-23-16)20-17(22)21-15-9-12(18)5-6-14(15)19/h5-6,9,11,13,16H,3-4,7-8,10H2,1-2H3,(H2,20,21,22)/t13-,16+/m1/s1
InChIKeyJMBQOVQXTUNXCD-CJNGLKHVSA-N
XLogP4.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-3-[(2S,4S)-2-pentan-3-yloxan-4-yl]urea
CID 97260483
1-(2,5-difluorophenyl)-3-[(2R,4R)-2-pentan-3-yloxan-4-yl]urea
CID 97260482
3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043354
N-[(2R,4S)-2-pentan-3-yloxan-4-yl]pyridine-4-carboxamide
CID 99781873
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122009360
1-(2,5-difluorophenyl)-3-pentan-3-ylurea
CID 47132779
4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622
1-(2-cyclopropyloxan-4-yl)-3-[2-(difluoromethoxy)-5-fluorophenyl]urea
CID 75507899
N-(2-pentan-3-yloxan-4-yl)bicyclo[1.1.0]butane-1-carboxamide
CID 167891122
N-cyclopropyl-2-(2,5-difluoroanilino)propanamide
CID 43083939
4-fluoro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548882
1-(2-cyclopropyloxan-4-yl)-3-[2-(2,4-difluorophenyl)propyl]urea
CID 86793358

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea (CID 97260481) is 1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea is CCC(CC)[C@@H]1C[C@H](NC(=O)Nc2cc(F)ccc2F)CCO1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea?
The InChIKey is JMBQOVQXTUNXCD-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-3-11(4-2)16-10-13(7-8-23-16)20-17(22)21-15-9-12(18)5-6-14(15)19/h5-6,9,11,13,16H,3-4,7-8,10H2,1-2H3,(H2,20,21,22)/t13-,16+/m1/s1.
What are the key properties of 1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea?
1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea has a molecular weight of 326.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea is sourced from PubChem (CID 97260481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).