1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea

C16H19FN4O2 — CID 128977421

IUPAC1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2/c1-21-8-7-18-15(21)14-13(6-9-23-14)20-16(22)19-10-11-2-4-12(17)5-3-11/h2-5,7-8,13-14H,6,9-10H2,1H3,(H2,19,20,22)/t13-,14-/m0/s1
InChIKeyBPJMWBDSWPXVLJ-KBPBESRZSA-N
MW318.35 g/mol
LogP1.89
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea

1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea (PubChem CID 128977421) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea
PubChem CID128977421
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2/c1-21-8-7-18-15(21)14-13(6-9-23-14)20-16(22)19-10-11-2-4-12(17)5-3-11/h2-5,7-8,13-14H,6,9-10H2,1H3,(H2,19,20,22)/t13-,14-/m0/s1
InChIKeyBPJMWBDSWPXVLJ-KBPBESRZSA-N
XLogP1.89
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea (CID 128977421) is 1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea is Cn1ccnc1[C@H]1OCC[C@@H]1NC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea?
The InChIKey is BPJMWBDSWPXVLJ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-21-8-7-18-15(21)14-13(6-9-23-14)20-16(22)19-10-11-2-4-12(17)5-3-11/h2-5,7-8,13-14H,6,9-10H2,1H3,(H2,19,20,22)/t13-,14-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea?
1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea has a molecular weight of 318.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea is sourced from PubChem (CID 128977421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).