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

C17H21FN4O2 — CID 95127820

IUPAC1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
SMILESCn1ccnc1[C@@H](NC(=O)NC[C@@H]1CCOC1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O2/c1-22-8-7-19-16(22)15(13-2-4-14(18)5-3-13)21-17(23)20-10-12-6-9-24-11-12/h2-5,7-8,12,15H,6,9-11H2,1H3,(H2,20,21,23)/t12-,15-/m0/s1
InChIKeyNQNWTYBGWHNXKA-WFASDCNBSA-N
MW332.38 g/mol
LogP1.98
Rot. Bonds5

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

1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea (PubChem CID 95127820) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
PubChem CID95127820
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
SMILESCn1ccnc1[C@@H](NC(=O)NC[C@@H]1CCOC1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O2/c1-22-8-7-19-16(22)15(13-2-4-14(18)5-3-13)21-17(23)20-10-12-6-9-24-11-12/h2-5,7-8,12,15H,6,9-11H2,1H3,(H2,20,21,23)/t12-,15-/m0/s1
InChIKeyNQNWTYBGWHNXKA-WFASDCNBSA-N
XLogP1.98
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(oxolan-3-ylmethyl)urea
CID 53499198
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea
CID 94055737
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 25341765
1-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]urea
CID 42954354
1-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94026862
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylbutanamide
CID 51331957
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262533
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 25358086
3-(4-fluorophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
CID 55925130
2-(3,4-dichlorophenyl)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25358319
1-(2,4-difluorophenyl)-3-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25390775
1-(2,4-difluorophenyl)-3-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25390773

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea?
The IUPAC name of 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea (CID 95127820) is 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea is Cn1ccnc1[C@@H](NC(=O)NC[C@@H]1CCOC1)c1ccc(F)cc1.
What is the InChIKey of 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea?
The InChIKey is NQNWTYBGWHNXKA-WFASDCNBSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-22-8-7-19-16(22)15(13-2-4-14(18)5-3-13)21-17(23)20-10-12-6-9-24-11-12/h2-5,7-8,12,15H,6,9-11H2,1H3,(H2,20,21,23)/t12-,15-/m0/s1.
What are the key properties of 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea?
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea has a molecular weight of 332.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 95127820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).