1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride

C22H23ClF7N3O — CID 87318265

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride (PubChem CID 87318265) has the molecular formula C22H23ClF7N3O and a molecular weight of 513.89 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
• PubChem CID: 87318265
• Molecular Formula: C22H23ClF7N3O
• Molecular Weight: 513.89 g/mol
• Exact Mass: 513.14
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
• SMILES: CN(C(=O)N(C)[C@H]1CCNC[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
• InChI: InChI=1S/C22H22F7N3O.ClH/c1-31(17-10-14(21(24,25)26)9-15(11-17)22(27,28)29)20(33)32(2)19-7-8-30-12-18(19)13-3-5-16(23)6-4-13;/h3-6,9-11,18-19,30H,7-8,12H2,1-2H3;1H/t18-,19-;/m0./s1
• InChIKey: FUDLOZHNIRVLSR-HLRBRJAUSA-N
• XLogP: 5.92
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.89
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride (CID 87318265) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride.

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

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride is CN(C(=O)N(C)[C@H]1CCNC[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.

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

The InChIKey is FUDLOZHNIRVLSR-HLRBRJAUSA-N. The full InChI is InChI=1S/C22H22F7N3O.ClH/c1-31(17-10-14(21(24,25)26)9-15(11-17)22(27,28)29)20(33)32(2)19-7-8-30-12-18(19)13-3-5-16(23)6-4-13;/h3-6,9-11,18-19,30H,7-8,12H2,1-2H3;1H/t18-,19-;/m0./s1.

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride has a molecular weight of 513.89 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride is sourced from PubChem (CID 87318265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).