ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate

C31H37F6NO4 — CID 90935980

IUPACethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C)CCCN(C[C@H]2COC[C@@H](OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)C1
InChIInChI=1S/C31H37F6NO4/c1-4-41-28(39)29(3)11-8-12-38(19-29)16-23-17-40-18-26(27(23)21-9-6-5-7-10-21)42-20(2)22-13-24(30(32,33)34)15-25(14-22)31(35,36)37/h5-7,9-10,13-15,20,23,26-27H,4,8,11-12,16-19H2,1-3H3/t20?,23-,26+,27?,29+/m0/s1
InChIKeyDPMXBJVAZUZPAM-ABPGKCOSSA-N
MW601.63 g/mol
LogP7.27
Rot. Bonds8

About ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate

ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate (PubChem CID 90935980) has the molecular formula C31H37F6NO4 and a molecular weight of 601.63 g/mol. Its IUPAC name is ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate
PubChem CID90935980
Molecular FormulaC31H37F6NO4
Molecular Weight601.63 g/mol
Exact Mass601.26
IUPAC Nameethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C)CCCN(C[C@H]2COC[C@@H](OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)C1
InChIInChI=1S/C31H37F6NO4/c1-4-41-28(39)29(3)11-8-12-38(19-29)16-23-17-40-18-26(27(23)21-9-6-5-7-10-21)42-20(2)22-13-24(30(32,33)34)15-25(14-22)31(35,36)37/h5-7,9-10,13-15,20,23,26-27H,4,8,11-12,16-19H2,1-3H3/t20?,23-,26+,27?,29+/m0/s1
InChIKeyDPMXBJVAZUZPAM-ABPGKCOSSA-N
XLogP7.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate (CID 90935980) is ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate is CCOC(=O)[C@]1(C)CCCN(C[C@H]2COC[C@@H](OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)C1.
What is the InChIKey of ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate?
The InChIKey is DPMXBJVAZUZPAM-ABPGKCOSSA-N. The full InChI is InChI=1S/C31H37F6NO4/c1-4-41-28(39)29(3)11-8-12-38(19-29)16-23-17-40-18-26(27(23)21-9-6-5-7-10-21)42-20(2)22-13-24(30(32,33)34)15-25(14-22)31(35,36)37/h5-7,9-10,13-15,20,23,26-27H,4,8,11-12,16-19H2,1-3H3/t20?,23-,26+,27?,29+/m0/s1.
What are the key properties of ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate?
ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate has a molecular weight of 601.63 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 90935980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).