N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide

C27H32F6N2O2 — CID 58633888

About N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide

N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide (PubChem CID 58633888) has the molecular formula C27H32F6N2O2 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
• PubChem CID: 58633888
• Molecular Formula: C27H32F6N2O2
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)C(C)(C)C)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H32F6N2O2/c1-17(18-12-20(26(28,29)30)14-21(13-18)27(31,32)33)37-16-25(19-8-6-5-7-9-19)11-10-22(15-34-25)35-23(36)24(2,3)4/h5-9,12-14,17,22,34H,10-11,15-16H2,1-4H3,(H,35,36)/t17-,22+,25-/m1/s1
• InChIKey: HZXWCBRLYZLUSM-VEDVITAVSA-N
• XLogP: 6.61
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide (CID 58633888) is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)C(C)(C)C)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide?

The InChIKey is HZXWCBRLYZLUSM-VEDVITAVSA-N. The full InChI is InChI=1S/C27H32F6N2O2/c1-17(18-12-20(26(28,29)30)14-21(13-18)27(31,32)33)37-16-25(19-8-6-5-7-9-19)11-10-22(15-34-25)35-23(36)24(2,3)4/h5-9,12-14,17,22,34H,10-11,15-16H2,1-4H3,(H,35,36)/t17-,22+,25-/m1/s1.

What are the key properties of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide?

N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide has a molecular weight of 530.55 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 58633888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).