ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate

C26H29F6NO3 — CID 173472371

IUPACethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C)C1
InChIInChI=1S/C26H29F6NO3/c1-4-35-23(34)18-10-11-24(33(3)15-18,20-8-6-5-7-9-20)16-36-17(2)19-12-21(25(27,28)29)14-22(13-19)26(30,31)32/h5-9,12-14,17-18H,4,10-11,15-16H2,1-3H3/t17-,18?,24?/m1/s1
InChIKeySXMQAEVLKJRBPW-MDPMHESRSA-N
MW517.51 g/mol
LogP6.60
Rot. Bonds7

About ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate

ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate (PubChem CID 173472371) has the molecular formula C26H29F6NO3 and a molecular weight of 517.51 g/mol. Its IUPAC name is ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
PubChem CID173472371
Molecular FormulaC26H29F6NO3
Molecular Weight517.51 g/mol
Exact Mass517.21
IUPAC Nameethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C)C1
InChIInChI=1S/C26H29F6NO3/c1-4-35-23(34)18-10-11-24(33(3)15-18,20-8-6-5-7-9-20)16-36-17(2)19-12-21(25(27,28)29)14-22(13-19)26(30,31)32/h5-9,12-14,17-18H,4,10-11,15-16H2,1-3H3/t17-,18?,24?/m1/s1
InChIKeySXMQAEVLKJRBPW-MDPMHESRSA-N
XLogP6.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate
CID 58701910
ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate
CID 143245519
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11641619
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium
CID 161390868
2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245507
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one
CID 173492536
2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245438
(5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 173492911
benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 58238953
benzyl 5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-3a,6,7,7a-tetrahydro-3H-[1,3]oxazolo[4,5-b]pyridine-4-carboxylate
CID 162569068
benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
CID 88916072

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate?
The IUPAC name of ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate (CID 173472371) is ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate is CCOC(=O)C1CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C)C1.
What is the InChIKey of ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate?
The InChIKey is SXMQAEVLKJRBPW-MDPMHESRSA-N. The full InChI is InChI=1S/C26H29F6NO3/c1-4-35-23(34)18-10-11-24(33(3)15-18,20-8-6-5-7-9-20)16-36-17(2)19-12-21(25(27,28)29)14-22(13-19)26(30,31)32/h5-9,12-14,17-18H,4,10-11,15-16H2,1-3H3/t17-,18?,24?/m1/s1.
What are the key properties of ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate?
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 173472371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).