(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

C51H51F12N9O5 — CID 160527172

About (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

(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 (PubChem CID 160527172) has the molecular formula C51H51F12N9O5 and a molecular weight of 1098.00 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-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.

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-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
• PubChem CID: 160527172
• Molecular Formula: C51H51F12N9O5
• Molecular Weight: 1098.00 g/mol
• Exact Mass: 1097.38
• 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-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
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C(=O)CO)(n2cnnc2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C(N)=O)(n2cnnc2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F6N4O3.C25H25F6N5O2/c1-17(18-9-20(25(27,28)29)11-21(10-18)26(30,31)32)39-14-23(19-5-3-2-4-6-19)7-8-24(13-33-23,22(38)12-37)36-15-34-35-16-36;1-16(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(12-33-22,21(32)37)36-14-34-35-15-36/h2-6,9-11,15-17,33,37H,7-8,12-14H2,1H3;2-6,9-11,14-16,33H,7-8,12-13H2,1H3,(H2,32,37)/t17-,23-,24-;16-,22-,23-/m11/s1
• InChIKey: QVBCVODSNAVZHL-UWKNIPFHSA-N
• XLogP: 9.18
• TPSA: 184.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.00
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-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?

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-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) is (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.

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-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?

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-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 is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C(=O)CO)(n2cnnc2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](C(N)=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-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?

The InChIKey is QVBCVODSNAVZHL-UWKNIPFHSA-N. The full InChI is InChI=1S/C26H26F6N4O3.C25H25F6N5O2/c1-17(18-9-20(25(27,28)29)11-21(10-18)26(30,31)32)39-14-23(19-5-3-2-4-6-19)7-8-24(13-33-23,22(38)12-37)36-15-34-35-16-36;1-16(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(12-33-22,21(32)37)36-14-34-35-15-36/h2-6,9-11,15-17,33,37H,7-8,12-14H2,1H3;2-6,9-11,14-16,33H,7-8,12-13H2,1H3,(H2,32,37)/t17-,23-,24-;16-,22-,23-/m11/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-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?

(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 has a molecular weight of 1098.00 g/mol, XLogP of 9.18, 15 rotatable bonds, 4 hydrogen bond donors, and 13 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-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 is sourced from PubChem (CID 160527172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).