1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone

C30H36F3N7O3 — CID 69350768

About 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 69350768) has the molecular formula C30H36F3N7O3 and a molecular weight of 599.66 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 69350768
• Molecular Formula: C30H36F3N7O3
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.28
• IUPAC Name: 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
• SMILES: COc1ccc(-n2nnnc2C(F)(F)F)cc1C(C)N[C@H]1CCN(C(=O)C2CCN(C(C)=O)CC2)C[C@H]1c1ccccc1
• InChI: InChI=1S/C30H36F3N7O3/c1-19(24-17-23(9-10-27(24)43-3)40-29(30(31,32)33)35-36-37-40)34-26-13-16-39(18-25(26)21-7-5-4-6-8-21)28(42)22-11-14-38(15-12-22)20(2)41/h4-10,17,19,22,25-26,34H,11-16,18H2,1-3H3/t19?,25-,26-/m0/s1
• InChIKey: WCCPBMKLBZKMLZ-AIKKUKTPSA-N
• XLogP: 3.98
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 69350768) is 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone is COc1ccc(-n2nnnc2C(F)(F)F)cc1C(C)N[C@H]1CCN(C(=O)C2CCN(C(C)=O)CC2)C[C@H]1c1ccccc1.

What is the InChIKey of 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone?

The InChIKey is WCCPBMKLBZKMLZ-AIKKUKTPSA-N. The full InChI is InChI=1S/C30H36F3N7O3/c1-19(24-17-23(9-10-27(24)43-3)40-29(30(31,32)33)35-36-37-40)34-26-13-16-39(18-25(26)21-7-5-4-6-8-21)28(42)22-11-14-38(15-12-22)20(2)41/h4-10,17,19,22,25-26,34H,11-16,18H2,1-3H3/t19?,25-,26-/m0/s1.

What are the key properties of 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone?

1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 599.66 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 69350768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).