1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride

C30H35ClF6N2O3 — CID 86606041

About 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride

1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride (PubChem CID 86606041) has the molecular formula C30H35ClF6N2O3 and a molecular weight of 621.06 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride
• PubChem CID: 86606041
• Molecular Formula: C30H35ClF6N2O3
• Molecular Weight: 621.06 g/mol
• Exact Mass: 620.22
• IUPAC Name: 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride
• SMILES: CC(=O)CN1CCC(C(=O)N2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1.Cl
• InChI: InChI=1S/C30H34F6N2O3.ClH/c1-19(39)17-37-11-8-22(9-12-37)28(40)38-13-10-27(26(18-38)21-6-4-3-5-7-21)41-20(2)23-14-24(29(31,32)33)16-25(15-23)30(34,35)36;/h3-7,14-16,20,22,26-27H,8-13,17-18H2,1-2H3;1H/t20-,26+,27+;/m1./s1
• InChIKey: QHECEVLYBLWECS-BDGIOVHQSA-N
• XLogP: 6.91
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.06
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride?

The IUPAC name of 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride (CID 86606041) is 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride.

What is the SMILES notation for 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride?

The canonical SMILES for 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride is CC(=O)CN1CCC(C(=O)N2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1.Cl.

What is the InChIKey of 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride?

The InChIKey is QHECEVLYBLWECS-BDGIOVHQSA-N. The full InChI is InChI=1S/C30H34F6N2O3.ClH/c1-19(39)17-37-11-8-22(9-12-37)28(40)38-13-10-27(26(18-38)21-6-4-3-5-7-21)41-20(2)23-14-24(29(31,32)33)16-25(15-23)30(34,35)36;/h3-7,14-16,20,22,26-27H,8-13,17-18H2,1-2H3;1H/t20-,26+,27+;/m1./s1.

What are the key properties of 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride?

1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride has a molecular weight of 621.06 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride is sourced from PubChem (CID 86606041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).