About 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea (PubChem CID 167709003) has the molecular formula C30H34FN3O3
and a molecular weight of 503.62 g/mol. Its IUPAC name is 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea.
Molecular Properties
| Compound Name | 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea |
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| PubChem CID | 167709003 |
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| Molecular Formula | C30H34FN3O3 |
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| Molecular Weight | 503.62 g/mol |
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| Exact Mass | 503.26 |
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| IUPAC Name | 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea |
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| SMILES | C#Cc1ccc(C2(F)CCN(C(=O)c3cc(NC(=O)N[C@H]4CCOC4)c(C4CCC4)cc3C)CC2)cc1 |
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| InChI | InChI=1S/C30H34FN3O3/c1-3-21-7-9-23(10-8-21)30(31)12-14-34(15-13-30)28(35)25-18-27(26(17-20(25)2)22-5-4-6-22)33-29(36)32-24-11-16-37-19-24/h1,7-10,17-18,22,24H,4-6,11-16,19H2,2H3,(H2,32,33,36)/t24-/m0/s1 |
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| InChIKey | XDOLBINFGBBTTR-DEOSSOPVSA-N |
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| XLogP | 5.26 |
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| TPSA | 70.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.62 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The IUPAC name of 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea (CID 167709003) is 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea.
What is the SMILES notation for 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The canonical SMILES for 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea is C#Cc1ccc(C2(F)CCN(C(=O)c3cc(NC(=O)N[C@H]4CCOC4)c(C4CCC4)cc3C)CC2)cc1.
What is the InChIKey of 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The InChIKey is XDOLBINFGBBTTR-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-3-21-7-9-23(10-8-21)30(31)12-14-34(15-13-30)28(35)25-18-27(26(17-20(25)2)22-5-4-6-22)33-29(36)32-24-11-16-37-19-24/h1,7-10,17-18,22,24H,4-6,11-16,19H2,2H3,(H2,32,33,36)/t24-/m0/s1.
What are the key properties of 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea has a molecular weight of 503.62 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea is sourced from PubChem (CID 167709003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).