ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate

C27H31F6NO4 — CID 143245519

IUPACethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate
SMILESCCOC(=O)CN1CC(CO)CC[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C27H31F6NO4/c1-3-37-24(36)15-34-14-19(16-35)9-10-25(34,21-7-5-4-6-8-21)17-38-18(2)20-11-22(26(28,29)30)13-23(12-20)27(31,32)33/h4-8,11-13,18-19,35H,3,9-10,14-17H2,1-2H3/t18-,19?,25-/m1/s1
InChIKeyHPSPNEZHLZZRBA-YJKVVGKESA-N
MW547.54 g/mol
LogP5.96
Rot. Bonds9

About ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate

ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate (PubChem CID 143245519) has the molecular formula C27H31F6NO4 and a molecular weight of 547.54 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate
PubChem CID143245519
Molecular FormulaC27H31F6NO4
Molecular Weight547.54 g/mol
Exact Mass547.22
IUPAC Nameethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate
SMILESCCOC(=O)CN1CC(CO)CC[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C27H31F6NO4/c1-3-37-24(36)15-34-14-19(16-35)9-10-25(34,21-7-5-4-6-8-21)17-38-18(2)20-11-22(26(28,29)30)13-23(12-20)27(31,32)33/h4-8,11-13,18-19,35H,3,9-10,14-17H2,1-2H3/t18-,19?,25-/m1/s1
InChIKeyHPSPNEZHLZZRBA-YJKVVGKESA-N
XLogP5.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245507
2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245438
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
CID 173472371
(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
(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
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
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate
CID 58701910
benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
CID 88916072
benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate
CID 175025310
1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate (CID 143245519) is ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate is CCOC(=O)CN1CC(CO)CC[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate?
The InChIKey is HPSPNEZHLZZRBA-YJKVVGKESA-N. The full InChI is InChI=1S/C27H31F6NO4/c1-3-37-24(36)15-34-14-19(16-35)9-10-25(34,21-7-5-4-6-8-21)17-38-18(2)20-11-22(26(28,29)30)13-23(12-20)27(31,32)33/h4-8,11-13,18-19,35H,3,9-10,14-17H2,1-2H3/t18-,19?,25-/m1/s1.
What are the key properties of ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate?
ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate has a molecular weight of 547.54 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate is sourced from PubChem (CID 143245519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).