1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea

C13H20F2N4O2 — CID 111505729

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
SMILESCC1(CO)CCCC1NC(=O)NCc1nccn1C(F)F
InChIInChI=1S/C13H20F2N4O2/c1-13(8-20)4-2-3-9(13)18-12(21)17-7-10-16-5-6-19(10)11(14)15/h5-6,9,11,20H,2-4,7-8H2,1H3,(H2,17,18,21)
InChIKeyMMVLQQBHOLBLNU-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.63
Rot. Bonds5

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea (PubChem CID 111505729) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
PubChem CID111505729
Molecular FormulaC13H20F2N4O2
Molecular Weight302.32 g/mol
Exact Mass302.16
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
SMILESCC1(CO)CCCC1NC(=O)NCc1nccn1C(F)F
InChIInChI=1S/C13H20F2N4O2/c1-13(8-20)4-2-3-9(13)18-12(21)17-7-10-16-5-6-19(10)11(14)15/h5-6,9,11,20H,2-4,7-8H2,1H3,(H2,17,18,21)
InChIKeyMMVLQQBHOLBLNU-UHFFFAOYSA-N
XLogP1.63
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea (CID 111505729) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea is CC1(CO)CCCC1NC(=O)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The InChIKey is MMVLQQBHOLBLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-13(8-20)4-2-3-9(13)18-12(21)17-7-10-16-5-6-19(10)11(14)15/h5-6,9,11,20H,2-4,7-8H2,1H3,(H2,17,18,21).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea has a molecular weight of 302.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea is sourced from PubChem (CID 111505729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).