2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol

C28H30FNO — CID 91033925

IUPAC2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol
SMILESOC1CCN(C[C@@H]2C[C@H]2c2ccccc2)C(c2ccc(Cc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C28H30FNO/c29-25-12-8-21(9-13-25)16-20-6-10-23(11-7-20)28-18-26(31)14-15-30(28)19-24-17-27(24)22-4-2-1-3-5-22/h1-13,24,26-28,31H,14-19H2/t24-,26?,27-,28?/m0/s1
InChIKeyMRMUSSPYOFVSPC-IJAPFYDLSA-N
MW415.55 g/mol
LogP5.72
Rot. Bonds6

About 2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol

2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol (PubChem CID 91033925) has the molecular formula C28H30FNO and a molecular weight of 415.55 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol
PubChem CID91033925
Molecular FormulaC28H30FNO
Molecular Weight415.55 g/mol
Exact Mass415.23
IUPAC Name2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol
SMILESOC1CCN(C[C@@H]2C[C@H]2c2ccccc2)C(c2ccc(Cc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C28H30FNO/c29-25-12-8-21(9-13-25)16-20-6-10-23(11-7-20)28-18-26(31)14-15-30(28)19-24-17-27(24)22-4-2-1-3-5-22/h1-13,24,26-28,31H,14-19H2/t24-,26?,27-,28?/m0/s1
InChIKeyMRMUSSPYOFVSPC-IJAPFYDLSA-N
XLogP5.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol (CID 91033925) is 2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol is OC1CCN(C[C@@H]2C[C@H]2c2ccccc2)C(c2ccc(Cc3ccc(F)cc3)cc2)C1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol?
The InChIKey is MRMUSSPYOFVSPC-IJAPFYDLSA-N. The full InChI is InChI=1S/C28H30FNO/c29-25-12-8-21(9-13-25)16-20-6-10-23(11-7-20)28-18-26(31)14-15-30(28)19-24-17-27(24)22-4-2-1-3-5-22/h1-13,24,26-28,31H,14-19H2/t24-,26?,27-,28?/m0/s1.
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol?
2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol has a molecular weight of 415.55 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]phenyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-ol is sourced from PubChem (CID 91033925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).