(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid

C24H25F6NO3 — CID 89394301

IUPAC(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C)(C(=O)O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO3/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)9-8-21(2,13-31-22)20(32)33/h3-7,10-12,15,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21-,22-/m1/s1
InChIKeyJSAZFWPBSIHURT-UJUVCNOISA-N
MW489.46 g/mol
LogP6.17
Rot. Bonds6

About (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid

(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid (PubChem CID 89394301) has the molecular formula C24H25F6NO3 and a molecular weight of 489.46 g/mol. Its IUPAC name is (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
PubChem CID89394301
Molecular FormulaC24H25F6NO3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C)(C(=O)O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO3/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)9-8-21(2,13-31-22)20(32)33/h3-7,10-12,15,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21-,22-/m1/s1
InChIKeyJSAZFWPBSIHURT-UJUVCNOISA-N
XLogP6.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid (CID 89394301) is (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C)(C(=O)O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid?
The InChIKey is JSAZFWPBSIHURT-UJUVCNOISA-N. The full InChI is InChI=1S/C24H25F6NO3/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)9-8-21(2,13-31-22)20(32)33/h3-7,10-12,15,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21-,22-/m1/s1.
What are the key properties of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid?
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid has a molecular weight of 489.46 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 89394301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).