[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate

C23H24F6N2O3 — CID 10239031

IUPAC[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](OC(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N2O3/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)33-13-21(16-5-3-2-4-6-16)8-7-19(12-31-21)34-20(30)32/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,19+,21-/m1/s1
InChIKeyMBNINNGPOBCVJY-XWRIVVANSA-N
MW490.44 g/mol
LogP5.54
Rot. Bonds6

About [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate

[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate (PubChem CID 10239031) has the molecular formula C23H24F6N2O3 and a molecular weight of 490.44 g/mol. Its IUPAC name is [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate
PubChem CID10239031
Molecular FormulaC23H24F6N2O3
Molecular Weight490.44 g/mol
Exact Mass490.17
IUPAC Name[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](OC(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N2O3/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)33-13-21(16-5-3-2-4-6-16)8-7-19(12-31-21)34-20(30)32/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,19+,21-/m1/s1
InChIKeyMBNINNGPOBCVJY-XWRIVVANSA-N
XLogP5.54
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate?
The IUPAC name of [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate (CID 10239031) is [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate.
What is the SMILES notation for [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate?
The canonical SMILES for [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](OC(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate?
The InChIKey is MBNINNGPOBCVJY-XWRIVVANSA-N. The full InChI is InChI=1S/C23H24F6N2O3/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)33-13-21(16-5-3-2-4-6-16)8-7-19(12-31-21)34-20(30)32/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,19+,21-/m1/s1.
What are the key properties of [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate?
[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate has a molecular weight of 490.44 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] carbamate is sourced from PubChem (CID 10239031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).