2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate

C26H30F6N2O3 — CID 89167421

IUPAC2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate
SMILESCNC(=O)OCCC1CCCC(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N1
InChIInChI=1S/C26H30F6N2O3/c1-17(18-13-20(25(27,28)29)15-21(14-18)26(30,31)32)37-16-24(19-7-4-3-5-8-19)11-6-9-22(34-24)10-12-36-23(35)33-2/h3-5,7-8,13-15,17,22,34H,6,9-12,16H2,1-2H3,(H,33,35)
InChIKeyATZHWFNEDONUHC-UHFFFAOYSA-N
MW532.53 g/mol
LogP6.59
Rot. Bonds8

About 2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate

2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate (PubChem CID 89167421) has the molecular formula C26H30F6N2O3 and a molecular weight of 532.53 g/mol. Its IUPAC name is 2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate
PubChem CID89167421
Molecular FormulaC26H30F6N2O3
Molecular Weight532.53 g/mol
Exact Mass532.22
IUPAC Name2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate
SMILESCNC(=O)OCCC1CCCC(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N1
InChIInChI=1S/C26H30F6N2O3/c1-17(18-13-20(25(27,28)29)15-21(14-18)26(30,31)32)37-16-24(19-7-4-3-5-8-19)11-6-9-22(34-24)10-12-36-23(35)33-2/h3-5,7-8,13-15,17,22,34H,6,9-12,16H2,1-2H3,(H,33,35)
InChIKeyATZHWFNEDONUHC-UHFFFAOYSA-N
XLogP6.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
N-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-6-phenylpiperidin-3-yl]acetamide
CID 58718525
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate
CID 58701910
(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one
CID 58718554
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943
carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium
CID 161390868
(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-hydroxy-6-phenylpiperidine-3-carboxamide
CID 88916239
(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948027
(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88948007
3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
CID 88947957

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate?
The IUPAC name of 2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate (CID 89167421) is 2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate?
The canonical SMILES for 2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate is CNC(=O)OCCC1CCCC(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N1.
What is the InChIKey of 2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate?
The InChIKey is ATZHWFNEDONUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N2O3/c1-17(18-13-20(25(27,28)29)15-21(14-18)26(30,31)32)37-16-24(19-7-4-3-5-8-19)11-6-9-22(34-24)10-12-36-23(35)33-2/h3-5,7-8,13-15,17,22,34H,6,9-12,16H2,1-2H3,(H,33,35).
What are the key properties of 2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate?
2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate has a molecular weight of 532.53 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate is sourced from PubChem (CID 89167421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).