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

C24H26F6N2O3 — CID 10195977

IUPAC[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate
SMILESCNC(=O)OC1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C24H26F6N2O3/c1-15(16-10-18(23(25,26)27)12-19(11-16)24(28,29)30)34-14-22(17-6-4-3-5-7-17)9-8-20(13-32-22)35-21(33)31-2/h3-7,10-12,15,20,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,20?,22-/m1/s1
InChIKeyCJDJGIJGWJWXNJ-PKSRYCQBSA-N
MW504.47 g/mol
LogP5.81
Rot. Bonds6

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

[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate (PubChem CID 10195977) has the molecular formula C24H26F6N2O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is [(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate
PubChem CID10195977
Molecular FormulaC24H26F6N2O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC Name[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate
SMILESCNC(=O)OC1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C24H26F6N2O3/c1-15(16-10-18(23(25,26)27)12-19(11-16)24(28,29)30)34-14-22(17-6-4-3-5-7-17)9-8-20(13-32-22)35-21(33)31-2/h3-7,10-12,15,20,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,20?,22-/m1/s1
InChIKeyCJDJGIJGWJWXNJ-PKSRYCQBSA-N
XLogP5.81
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate?
The IUPAC name of [(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate (CID 10195977) is [(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate.
What is the SMILES notation for [(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate?
The canonical SMILES for [(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate is CNC(=O)OC1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.
What is the InChIKey of [(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate?
The InChIKey is CJDJGIJGWJWXNJ-PKSRYCQBSA-N. The full InChI is InChI=1S/C24H26F6N2O3/c1-15(16-10-18(23(25,26)27)12-19(11-16)24(28,29)30)34-14-22(17-6-4-3-5-7-17)9-8-20(13-32-22)35-21(33)31-2/h3-7,10-12,15,20,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,20?,22-/m1/s1.
What are the key properties of [(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate?
[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate has a molecular weight of 504.47 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] N-methylcarbamate is sourced from PubChem (CID 10195977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).