benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H29FN2O3 — CID 44764716

IUPACbenzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C28H29FN2O3/c29-25-13-11-23(12-14-25)24-15-17-31(18-16-24)27(32)26(19-21-7-3-1-4-8-21)30-28(33)34-20-22-9-5-2-6-10-22/h1-14,24,26H,15-20H2,(H,30,33)/t26-/m1/s1
InChIKeyNGQVPJDWOMVLEY-AREMUKBSSA-N
MW460.55 g/mol
LogP5.07
Rot. Bonds7

About benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 44764716) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID44764716
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Namebenzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C28H29FN2O3/c29-25-13-11-23(12-14-25)24-15-17-31(18-16-24)27(32)26(19-21-7-3-1-4-8-21)30-28(33)34-20-22-9-5-2-6-10-22/h1-14,24,26H,15-20H2,(H,30,33)/t26-/m1/s1
InChIKeyNGQVPJDWOMVLEY-AREMUKBSSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 44764716) is benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(c2ccc(F)cc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is NGQVPJDWOMVLEY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29FN2O3/c29-25-13-11-23(12-14-25)24-15-17-31(18-16-24)27(32)26(19-21-7-3-1-4-8-21)30-28(33)34-20-22-9-5-2-6-10-22/h1-14,24,26H,15-20H2,(H,30,33)/t26-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 460.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 44764716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).