1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea

C26H27N3O2 — CID 56673798

IUPAC1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C26H27N3O2/c30-25(24-17-8-7-16-23(24)20-11-3-1-4-12-20)29-18-10-9-15-22(29)19-27-26(31)28-21-13-5-2-6-14-21/h1-8,11-14,16-17,22H,9-10,15,18-19H2,(H2,27,28,31)/t22-/m0/s1
InChIKeyVCZBQPUFKCYVDZ-QFIPXVFZSA-N
MW413.52 g/mol
LogP5.17
Rot. Bonds5

About 1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea

1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea (PubChem CID 56673798) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea
PubChem CID56673798
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C26H27N3O2/c30-25(24-17-8-7-16-23(24)20-11-3-1-4-12-20)29-18-10-9-15-22(29)19-27-26(31)28-21-13-5-2-6-14-21/h1-8,11-14,16-17,22H,9-10,15,18-19H2,(H2,27,28,31)/t22-/m0/s1
InChIKeyVCZBQPUFKCYVDZ-QFIPXVFZSA-N
XLogP5.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea?
The IUPAC name of 1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea (CID 56673798) is 1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea.
What is the SMILES notation for 1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea?
The canonical SMILES for 1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea is O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea?
The InChIKey is VCZBQPUFKCYVDZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N3O2/c30-25(24-17-8-7-16-23(24)20-11-3-1-4-12-20)29-18-10-9-15-22(29)19-27-26(31)28-21-13-5-2-6-14-21/h1-8,11-14,16-17,22H,9-10,15,18-19H2,(H2,27,28,31)/t22-/m0/s1.
What are the key properties of 1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea?
1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea has a molecular weight of 413.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea is sourced from PubChem (CID 56673798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).