1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea

C27H28FN3O2 — CID 10884773

IUPAC1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1C(=O)CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H28FN3O2/c28-22-12-10-20(11-13-22)18-21-14-16-31(17-15-21)19-26(32)24-8-4-5-9-25(24)30-27(33)29-23-6-2-1-3-7-23/h1-13,21H,14-19H2,(H2,29,30,33)
InChIKeyONKMAERNIGHVLS-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.61
Rot. Bonds7

About 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea

1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea (PubChem CID 10884773) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea
PubChem CID10884773
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1C(=O)CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H28FN3O2/c28-22-12-10-20(11-13-22)18-21-14-16-31(17-15-21)19-26(32)24-8-4-5-9-25(24)30-27(33)29-23-6-2-1-3-7-23/h1-13,21H,14-19H2,(H2,29,30,33)
InChIKeyONKMAERNIGHVLS-UHFFFAOYSA-N
XLogP5.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate
CID 23497296
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-phenylpyrrolidine-1-carboxamide
CID 91479957
N-(4-aminophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetamide;dihydrochloride
CID 69100448
1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 23497310
2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)acetamide
CID 17380707
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 3978698
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 27151287
dilithium bis(2-(4-benzylpiperidin-1-yl)acetate)
CID 162364859
2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-N-phenylbenzamide
CID 31480918
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
1-[3-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea
CID 11102050

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea (CID 10884773) is 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccccc1C(=O)CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea?
The InChIKey is ONKMAERNIGHVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-22-12-10-20(11-13-22)18-21-14-16-31(17-15-21)19-26(32)24-8-4-5-9-25(24)30-27(33)29-23-6-2-1-3-7-23/h1-13,21H,14-19H2,(H2,29,30,33).
What are the key properties of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea?
1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea has a molecular weight of 445.54 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea is sourced from PubChem (CID 10884773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).