1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea

C20H28FN3O2 — CID 94571853

IUPAC1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea
SMILESO=C(NC1CCN(c2ccc(F)cc2)CC1)N(C[C@H]1CCOC1)C1CC1
InChIInChI=1S/C20H28FN3O2/c21-16-1-3-18(4-2-16)23-10-7-17(8-11-23)22-20(25)24(19-5-6-19)13-15-9-12-26-14-15/h1-4,15,17,19H,5-14H2,(H,22,25)/t15-/m1/s1
InChIKeyPKOSIYHZXFVDQQ-OAHLLOKOSA-N
MW361.46 g/mol
LogP3.01
Rot. Bonds5

About 1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea

1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea (PubChem CID 94571853) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea
PubChem CID94571853
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea
SMILESO=C(NC1CCN(c2ccc(F)cc2)CC1)N(C[C@H]1CCOC1)C1CC1
InChIInChI=1S/C20H28FN3O2/c21-16-1-3-18(4-2-16)23-10-7-17(8-11-23)22-20(25)24(19-5-6-19)13-15-9-12-26-14-15/h1-4,15,17,19H,5-14H2,(H,22,25)/t15-/m1/s1
InChIKeyPKOSIYHZXFVDQQ-OAHLLOKOSA-N
XLogP3.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea (CID 94571853) is 1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea is O=C(NC1CCN(c2ccc(F)cc2)CC1)N(C[C@H]1CCOC1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea?
The InChIKey is PKOSIYHZXFVDQQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28FN3O2/c21-16-1-3-18(4-2-16)23-10-7-17(8-11-23)22-20(25)24(19-5-6-19)13-15-9-12-26-14-15/h1-4,15,17,19H,5-14H2,(H,22,25)/t15-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea?
1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea has a molecular weight of 361.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[1-(4-fluorophenyl)piperidin-4-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 94571853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).