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

C48H50F12N10O4 — CID 158681947

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

3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 158681947) has the molecular formula C48H50F12N10O4 and a molecular weight of 1058.97 g/mol. Its IUPAC name is 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
• PubChem CID: 158681947
• Molecular Formula: C48H50F12N10O4
• Molecular Weight: 1058.97 g/mol
• Exact Mass: 1058.38
• IUPAC Name: 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H](n2c(N)n[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](n2c(N)n[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/2C24H25F6N5O2/c2*1-14(15-9-17(23(25,26)27)11-18(10-15)24(28,29)30)37-13-22(16-5-3-2-4-6-16)8-7-19(12-32-22)35-20(31)33-34-21(35)36/h2*2-6,9-11,14,19,32H,7-8,12-13H2,1H3,(H2,31,33)(H,34,36)/t14-,19+,22-;14-,19-,22-/m11/s1
• InChIKey: IFFYKTKQLCVTPS-FMTGZTCSSA-N
• XLogP: 9.58
• TPSA: 195.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1058.97
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 158681947) is 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@H](n2c(N)n[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](n2c(N)n[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?

The InChIKey is IFFYKTKQLCVTPS-FMTGZTCSSA-N. The full InChI is InChI=1S/2C24H25F6N5O2/c2*1-14(15-9-17(23(25,26)27)11-18(10-15)24(28,29)30)37-13-22(16-5-3-2-4-6-16)8-7-19(12-32-22)35-20(31)33-34-21(35)36/h2*2-6,9-11,14,19,32H,7-8,12-13H2,1H3,(H2,31,33)(H,34,36)/t14-,19+,22-;14-,19-,22-/m11/s1.

What are the key properties of 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?

3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 1058.97 g/mol, XLogP of 9.58, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 158681947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).