N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine

C49H53F12N7O2 — CID 158937026

About N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine

N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine (PubChem CID 158937026) has the molecular formula C49H53F12N7O2 and a molecular weight of 999.99 g/mol. Its IUPAC name is N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
• PubChem CID: 158937026
• Molecular Formula: C49H53F12N7O2
• Molecular Weight: 999.99 g/mol
• Exact Mass: 999.41
• IUPAC Name: N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
• SMILES: C[C@@H](OC[C@@]1(C)CC[C@H](N(c2ccccn2)c2ccccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(C)CC[C@H](Nc2ccccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H28F6N4O.C22H25F6N3O/c1-18(19-13-20(26(28,29)30)15-21(14-19)27(31,32)33)38-17-25(2)10-9-22(16-36-25)37(23-7-3-5-11-34-23)24-8-4-6-12-35-24;1-14(15-9-16(21(23,24)25)11-17(10-15)22(26,27)28)32-13-20(2)7-6-18(12-30-20)31-19-5-3-4-8-29-19/h3-8,11-15,18,22,36H,9-10,16-17H2,1-2H3;3-5,8-11,14,18,30H,6-7,12-13H2,1-2H3,(H,29,31)/t18-,22+,25-;14-,18+,20-/m11/s1
• InChIKey: JJTVYZQVNAITKE-KELWNBASSA-N
• XLogP: 12.76
• TPSA: 96.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.99
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?

The IUPAC name of N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine (CID 158937026) is N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine.

What is the SMILES notation for N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?

The canonical SMILES for N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine is C[C@@H](OC[C@@]1(C)CC[C@H](N(c2ccccn2)c2ccccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(C)CC[C@H](Nc2ccccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?

The InChIKey is JJTVYZQVNAITKE-KELWNBASSA-N. The full InChI is InChI=1S/C27H28F6N4O.C22H25F6N3O/c1-18(19-13-20(26(28,29)30)15-21(14-19)27(31,32)33)38-17-25(2)10-9-22(16-36-25)37(23-7-3-5-11-34-23)24-8-4-6-12-35-24;1-14(15-9-16(21(23,24)25)11-17(10-15)22(26,27)28)32-13-20(2)7-6-18(12-30-20)31-19-5-3-4-8-29-19/h3-8,11-15,18,22,36H,9-10,16-17H2,1-2H3;3-5,8-11,14,18,30H,6-7,12-13H2,1-2H3,(H,29,31)/t18-,22+,25-;14-,18+,20-/m11/s1.

What are the key properties of N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?

N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine has a molecular weight of 999.99 g/mol, XLogP of 12.76, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine is sourced from PubChem (CID 158937026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).