2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide

C26H30F3N5O3 — CID 58723330

IUPAC2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@](CC(N)=O)(n3cn[nH]c3=O)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N5O3/c1-17-10-19(12-21(11-17)26(27,28)29)18(2)37-15-25(20-6-4-3-5-7-20)9-8-24(14-31-25,13-22(30)35)34-16-32-33-23(34)36/h3-7,10-12,16,18,31H,8-9,13-15H2,1-2H3,(H2,30,35)(H,33,36)/t18-,24-,25-/m1/s1
InChIKeyQTFRKPNCSWPXNG-ZYKLXPEUSA-N
MW517.55 g/mol
LogP3.53
Rot. Bonds8

About 2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide

2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide (PubChem CID 58723330) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide
PubChem CID58723330
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@](CC(N)=O)(n3cn[nH]c3=O)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N5O3/c1-17-10-19(12-21(11-17)26(27,28)29)18(2)37-15-25(20-6-4-3-5-7-20)9-8-24(14-31-25,13-22(30)35)34-16-32-33-23(34)36/h3-7,10-12,16,18,31H,8-9,13-15H2,1-2H3,(H2,30,35)(H,33,36)/t18-,24-,25-/m1/s1
InChIKeyQTFRKPNCSWPXNG-ZYKLXPEUSA-N
XLogP3.53
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide?
The IUPAC name of 2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide (CID 58723330) is 2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide is Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@](CC(N)=O)(n3cn[nH]c3=O)CN2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide?
The InChIKey is QTFRKPNCSWPXNG-ZYKLXPEUSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-17-10-19(12-21(11-17)26(27,28)29)18(2)37-15-25(20-6-4-3-5-7-20)9-8-24(14-31-25,13-22(30)35)34-16-32-33-23(34)36/h3-7,10-12,16,18,31H,8-9,13-15H2,1-2H3,(H2,30,35)(H,33,36)/t18-,24-,25-/m1/s1.
What are the key properties of 2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide?
2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide has a molecular weight of 517.55 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide is sourced from PubChem (CID 58723330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).