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

C26H28F6N4O3 — CID 11526921

IUPAC4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
SMILESCOCc1n[nH]c(=O)n1[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C26H28F6N4O3/c1-16(17-10-19(25(27,28)29)12-20(11-17)26(30,31)32)39-15-24(18-6-4-3-5-7-18)9-8-21(13-33-24)36-22(14-38-2)34-35-23(36)37/h3-7,10-12,16,21,33H,8-9,13-15H2,1-2H3,(H,35,37)/t16-,21+,24-/m1/s1
InChIKeySQXYFQJLTATERJ-FBJLLXQBSA-N
MW558.52 g/mol
LogP5.35
Rot. Bonds8

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

4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 11526921) has the molecular formula C26H28F6N4O3 and a molecular weight of 558.52 g/mol. Its IUPAC name is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID11526921
Molecular FormulaC26H28F6N4O3
Molecular Weight558.52 g/mol
Exact Mass558.21
IUPAC Name4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
SMILESCOCc1n[nH]c(=O)n1[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C26H28F6N4O3/c1-16(17-10-19(25(27,28)29)12-20(11-17)26(30,31)32)39-15-24(18-6-4-3-5-7-18)9-8-21(13-33-24)36-22(14-38-2)34-35-23(36)37/h3-7,10-12,16,21,33H,8-9,13-15H2,1-2H3,(H,35,37)/t16-,21+,24-/m1/s1
InChIKeySQXYFQJLTATERJ-FBJLLXQBSA-N
XLogP5.35
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one (CID 11526921) is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one is COCc1n[nH]c(=O)n1[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.
What is the InChIKey of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is SQXYFQJLTATERJ-FBJLLXQBSA-N. The full InChI is InChI=1S/C26H28F6N4O3/c1-16(17-10-19(25(27,28)29)12-20(11-17)26(30,31)32)39-15-24(18-6-4-3-5-7-18)9-8-21(13-33-24)36-22(14-38-2)34-35-23(36)37/h3-7,10-12,16,21,33H,8-9,13-15H2,1-2H3,(H,35,37)/t16-,21+,24-/m1/s1.
What are the key properties of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 558.52 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 11526921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).