(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid

C25H24F6N4O3 — CID 89216973

IUPAC(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C(=O)O)(n2cnnc2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F6N4O3/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-13-22(18-5-3-2-4-6-18)7-8-23(12-32-22,21(36)37)35-14-33-34-15-35/h2-6,9-11,14-16,32H,7-8,12-13H2,1H3,(H,36,37)/t16-,22-,23-/m1/s1
InChIKeyHFQYUTGHEMJJKZ-ZGNKEGEESA-N
MW542.48 g/mol
LogP5.15
Rot. Bonds7

About (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid

(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid (PubChem CID 89216973) has the molecular formula C25H24F6N4O3 and a molecular weight of 542.48 g/mol. Its IUPAC name is (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid
PubChem CID89216973
Molecular FormulaC25H24F6N4O3
Molecular Weight542.48 g/mol
Exact Mass542.18
IUPAC Name(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C(=O)O)(n2cnnc2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F6N4O3/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-13-22(18-5-3-2-4-6-18)7-8-23(12-32-22,21(36)37)35-14-33-34-15-35/h2-6,9-11,14-16,32H,7-8,12-13H2,1H3,(H,36,37)/t16-,22-,23-/m1/s1
InChIKeyHFQYUTGHEMJJKZ-ZGNKEGEESA-N
XLogP5.15
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide;1-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidin-3-yl]-2-hydroxyethanone
CID 160527172
(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide
CID 58723334
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948027
(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-hydroxy-6-phenylpiperidine-3-carboxamide
CID 88916239
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;methane;sulfane
CID 158714409
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(3S,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948005
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 88901353
(5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 88947970
(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88948007
(3R,6S)-3-acetamido-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88969422

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid (CID 89216973) is (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C(=O)O)(n2cnnc2)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]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid?
The InChIKey is HFQYUTGHEMJJKZ-ZGNKEGEESA-N. The full InChI is InChI=1S/C25H24F6N4O3/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-13-22(18-5-3-2-4-6-18)7-8-23(12-32-22,21(36)37)35-14-33-34-15-35/h2-6,9-11,14-16,32H,7-8,12-13H2,1H3,(H,36,37)/t16-,22-,23-/m1/s1.
What are the key properties of (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid?
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid has a molecular weight of 542.48 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 89216973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).