1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea

C22H26FN5O2 — CID 53470245

IUPAC1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1cccc(F)c1
InChIInChI=1S/C22H26FN5O2/c23-17-5-3-4-16(14-17)15-25-21(29)24-10-13-27-11-8-18(9-12-27)28-20-7-2-1-6-19(20)26-22(28)30/h1-7,14,18H,8-13,15H2,(H,26,30)(H2,24,25,29)
InChIKeyMPMIVYRDVLZBTA-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.61
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea

1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea (PubChem CID 53470245) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea
PubChem CID53470245
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1cccc(F)c1
InChIInChI=1S/C22H26FN5O2/c23-17-5-3-4-16(14-17)15-25-21(29)24-10-13-27-11-8-18(9-12-27)28-20-7-2-1-6-19(20)26-22(28)30/h1-7,14,18H,8-13,15H2,(H,26,30)(H2,24,25,29)
InChIKeyMPMIVYRDVLZBTA-UHFFFAOYSA-N
XLogP2.61
TPSA82.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea (CID 53470245) is 1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea is O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea?
The InChIKey is MPMIVYRDVLZBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c23-17-5-3-4-16(14-17)15-25-21(29)24-10-13-27-11-8-18(9-12-27)28-20-7-2-1-6-19(20)26-22(28)30/h1-7,14,18H,8-13,15H2,(H,26,30)(H2,24,25,29).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea?
1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea has a molecular weight of 411.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea is sourced from PubChem (CID 53470245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).