1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea

C16H20F2N4O3 — CID 126787623

IUPAC1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
SMILESO=C(NCC1(CCO)CCOC1)Nc1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C16H20F2N4O3/c17-13(18)14-21-11-2-1-10(7-12(11)22-14)20-15(24)19-8-16(3-5-23)4-6-25-9-16/h1-2,7,13,23H,3-6,8-9H2,(H,21,22)(H2,19,20,24)
InChIKeyUPLVOVNTYJSKHB-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.41
Rot. Bonds6

About 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea

1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea (PubChem CID 126787623) has the molecular formula C16H20F2N4O3 and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
PubChem CID126787623
Molecular FormulaC16H20F2N4O3
Molecular Weight354.36 g/mol
Exact Mass354.15
IUPAC Name1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
SMILESO=C(NCC1(CCO)CCOC1)Nc1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C16H20F2N4O3/c17-13(18)14-21-11-2-1-10(7-12(11)22-14)20-15(24)19-8-16(3-5-23)4-6-25-9-16/h1-2,7,13,23H,3-6,8-9H2,(H,21,22)(H2,19,20,24)
InChIKeyUPLVOVNTYJSKHB-UHFFFAOYSA-N
XLogP2.41
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[1-(2-hydroxyethyl)cyclopropyl]methyl]urea
CID 126789939
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea
CID 126784919
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 71906546
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea
CID 166313121
1-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
CID 126793253
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid
CID 98034048
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]cyclopentene-1-carboxamide
CID 97246512
N-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 102559766
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-1-methylpyrazole-4-carboxamide
CID 75391625
1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea
CID 110310322
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 166187226
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]thiadiazole-4-carboxamide
CID 75391622

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
The IUPAC name of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea (CID 126787623) is 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea is O=C(NCC1(CCO)CCOC1)Nc1ccc2nc(C(F)F)[nH]c2c1.
What is the InChIKey of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
The InChIKey is UPLVOVNTYJSKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O3/c17-13(18)14-21-11-2-1-10(7-12(11)22-14)20-15(24)19-8-16(3-5-23)4-6-25-9-16/h1-2,7,13,23H,3-6,8-9H2,(H,21,22)(H2,19,20,24).
What are the key properties of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea has a molecular weight of 354.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea is sourced from PubChem (CID 126787623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).