1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

C30H33F7N4O3 — CID 73265449

About 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea (PubChem CID 73265449) has the molecular formula C30H33F7N4O3 and a molecular weight of 630.61 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
• PubChem CID: 73265449
• Molecular Formula: C30H33F7N4O3
• Molecular Weight: 630.61 g/mol
• Exact Mass: 630.24
• IUPAC Name: 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C30H33F7N4O3/c1-18(42)40-11-8-20(9-12-40)27(43)41-13-10-26(25(17-41)19-4-6-23(31)7-5-19)39(3)28(44)38(2)24-15-21(29(32,33)34)14-22(16-24)30(35,36)37/h4-7,14-16,20,25-26H,8-13,17H2,1-3H3/t25-,26+/m0/s1
• InChIKey: RBRDVMQNTQBANG-IZZNHLLZSA-N
• XLogP: 5.99
• TPSA: 64.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

The IUPAC name of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea (CID 73265449) is 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea.

What is the SMILES notation for 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

The canonical SMILES for 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1.

What is the InChIKey of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

The InChIKey is RBRDVMQNTQBANG-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H33F7N4O3/c1-18(42)40-11-8-20(9-12-40)27(43)41-13-10-26(25(17-41)19-4-6-23(31)7-5-19)39(3)28(44)38(2)24-15-21(29(32,33)34)14-22(16-24)30(35,36)37/h4-7,14-16,20,25-26H,8-13,17H2,1-3H3/t25-,26+/m0/s1.

What are the key properties of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea has a molecular weight of 630.61 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea is sourced from PubChem (CID 73265449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).