1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea

C18H20FN3O2 — CID 156586147

IUPAC1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
SMILESO=C(NCc1cccc(F)c1)N[C@H]1COC[C@H]1Cc1ccncc1
InChIInChI=1S/C18H20FN3O2/c19-16-3-1-2-14(9-16)10-21-18(23)22-17-12-24-11-15(17)8-13-4-6-20-7-5-13/h1-7,9,15,17H,8,10-12H2,(H2,21,22,23)/t15-,17+/m1/s1
InChIKeyQASKEVPPBHMZKT-WBVHZDCISA-N
MW329.38 g/mol
LogP2.28
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea

1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea (PubChem CID 156586147) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
PubChem CID156586147
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
SMILESO=C(NCc1cccc(F)c1)N[C@H]1COC[C@H]1Cc1ccncc1
InChIInChI=1S/C18H20FN3O2/c19-16-3-1-2-14(9-16)10-21-18(23)22-17-12-24-11-15(17)8-13-4-6-20-7-5-13/h1-7,9,15,17H,8,10-12H2,(H2,21,22,23)/t15-,17+/m1/s1
InChIKeyQASKEVPPBHMZKT-WBVHZDCISA-N
XLogP2.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-fluoro-2-methylphenyl)-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 134707664
1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea
CID 91768630
2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid
CID 91772905
1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
CID 156584114
1-(3,5-dimethylphenyl)-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
CID 155919724
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
4-(4-fluorophenyl)-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]butanamide
CID 134712334
4-phenyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]butanamide
CID 134712464
N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]cyclopentanecarboxamide
CID 135107014
2-(3-methylphenoxy)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 134699611
1-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]cyclohexane-1-carboxamide
CID 134709446
N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydro-1H-indene-2-carboxamide
CID 134695488

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea (CID 156586147) is 1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea is O=C(NCc1cccc(F)c1)N[C@H]1COC[C@H]1Cc1ccncc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea?
The InChIKey is QASKEVPPBHMZKT-WBVHZDCISA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-16-3-1-2-14(9-16)10-21-18(23)22-17-12-24-11-15(17)8-13-4-6-20-7-5-13/h1-7,9,15,17H,8,10-12H2,(H2,21,22,23)/t15-,17+/m1/s1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea has a molecular weight of 329.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea is sourced from PubChem (CID 156586147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).