benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one

C62H62F12N8O8 — CID 159472432

IUPACbenzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCC(=O)C[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.CC(=O)C[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C35H34F6N4O5.C27H28F6N4O3/c1-23(46)18-32(45-22-42-43-30(45)47)13-14-33(27-11-7-4-8-12-27,44(20-32)31(48)49-19-25-9-5-3-6-10-25)21-50-24(2)26-15-28(34(36,37)38)17-29(16-26)35(39,40)41;1-17(38)13-24(37-16-35-36-23(37)39)8-9-25(34-14-24,20-6-4-3-5-7-20)15-40-18(2)19-10-21(26(28,29)30)12-22(11-19)27(31,32)33/h3-12,15-17,22,24H,13-14,18-21H2,1-2H3,(H,43,47);3-7,10-12,16,18,34H,8-9,13-15H2,1-2H3,(H,36,39)/t24-,32-,33-;18-,24-,25-/m11/s1
InChIKeyLVYXGBKUNJQQLB-WHEWJIGRSA-N
MW1275.20 g/mol
LogP12.73
Rot. Bonds18

About benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one

benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 159472432) has the molecular formula C62H62F12N8O8 and a molecular weight of 1275.20 g/mol. Its IUPAC name is benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Namebenzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID159472432
Molecular FormulaC62H62F12N8O8
Molecular Weight1275.20 g/mol
Exact Mass1274.45
IUPAC Namebenzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCC(=O)C[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.CC(=O)C[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C35H34F6N4O5.C27H28F6N4O3/c1-23(46)18-32(45-22-42-43-30(45)47)13-14-33(27-11-7-4-8-12-27,44(20-32)31(48)49-19-25-9-5-3-6-10-25)21-50-24(2)26-15-28(34(36,37)38)17-29(16-26)35(39,40)41;1-17(38)13-24(37-16-35-36-23(37)39)8-9-25(34-14-24,20-6-4-3-5-7-20)15-40-18(2)19-10-21(26(28,29)30)12-22(11-19)27(31,32)33/h3-12,15-17,22,24H,13-14,18-21H2,1-2H3,(H,43,47);3-7,10-12,16,18,34H,8-9,13-15H2,1-2H3,(H,36,39)/t24-,32-,33-;18-,24-,25-/m11/s1
InChIKeyLVYXGBKUNJQQLB-WHEWJIGRSA-N
XLogP12.73
TPSA195.53 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.20
LogP ≤ 512.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenyl-1-phenylmethoxycarbonylpiperidin-3-yl]acetic acid;bis(2-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide);methane
CID 159943291
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol
CID 159875238
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
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
4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 71043048
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(butoxymethyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 88901354
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate
CID 58723326
benzyl (2S,5R)-5-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate;benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;methane
CID 159838614
benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 135001632
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 58701975
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-3-phosphanyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 89279403
benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate
CID 159497661

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 159472432) is benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is CC(=O)C[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.CC(=O)C[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.
What is the InChIKey of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is LVYXGBKUNJQQLB-WHEWJIGRSA-N. The full InChI is InChI=1S/C35H34F6N4O5.C27H28F6N4O3/c1-23(46)18-32(45-22-42-43-30(45)47)13-14-33(27-11-7-4-8-12-27,44(20-32)31(48)49-19-25-9-5-3-6-10-25)21-50-24(2)26-15-28(34(36,37)38)17-29(16-26)35(39,40)41;1-17(38)13-24(37-16-35-36-23(37)39)8-9-25(34-14-24,20-6-4-3-5-7-20)15-40-18(2)19-10-21(26(28,29)30)12-22(11-19)27(31,32)33/h3-12,15-17,22,24H,13-14,18-21H2,1-2H3,(H,43,47);3-7,10-12,16,18,34H,8-9,13-15H2,1-2H3,(H,36,39)/t24-,32-,33-;18-,24-,25-/m11/s1.
What are the key properties of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 1275.20 g/mol, XLogP of 12.73, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-oxopropyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxopropyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 159472432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).