[4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid

C26H27FN2O2 — CID 23435913

IUPAC[4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(c2cccc(F)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H27FN2O2/c27-23-8-4-7-22(17-23)25(20-9-11-24(12-10-20)28-26(30)31)21-13-15-29(16-14-21)18-19-5-2-1-3-6-19/h1-12,17,21,25,28H,13-16,18H2,(H,30,31)
InChIKeyAFDDCBAPOAHFKO-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.96
Rot. Bonds6

About [4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid

[4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid (PubChem CID 23435913) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is [4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid
PubChem CID23435913
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name[4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(c2cccc(F)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H27FN2O2/c27-23-8-4-7-22(17-23)25(20-9-11-24(12-10-20)28-26(30)31)21-13-15-29(16-14-21)18-19-5-2-1-3-6-19/h1-12,17,21,25,28H,13-16,18H2,(H,30,31)
InChIKeyAFDDCBAPOAHFKO-UHFFFAOYSA-N
XLogP5.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[(4-benzhydrylpiperidin-1-yl)methyl]phenyl]acetamide
CID 21424837
N-[(1-benzylpiperidin-4-yl)-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 19772041
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
3-N-(1-benzylpiperidin-4-yl)-2-fluoro-1-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 155425453
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
N-(3-fluorophenyl)-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]acetamide
CID 33350694
N-[5-[1-(1-benzylpyrrolidin-3-yl)ethylamino]-2-fluorophenyl]acetamide
CID 119033860
1-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 63854996
2-(1-benzylpiperidin-4-yl)-2-fluoroacetic acid
CID 81357739
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-benzyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 94024263

Frequently Asked Questions

What is the IUPAC name of [4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid?
The IUPAC name of [4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid (CID 23435913) is [4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid?
The canonical SMILES for [4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid is O=C(O)Nc1ccc(C(c2cccc(F)c2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid?
The InChIKey is AFDDCBAPOAHFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c27-23-8-4-7-22(17-23)25(20-9-11-24(12-10-20)28-26(30)31)21-13-15-29(16-14-21)18-19-5-2-1-3-6-19/h1-12,17,21,25,28H,13-16,18H2,(H,30,31).
What are the key properties of [4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid?
[4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid has a molecular weight of 418.51 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-benzylpiperidin-4-yl)-(3-fluorophenyl)methyl]phenyl]carbamic acid is sourced from PubChem (CID 23435913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).