1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea

C22H27F4N5O — CID 55738527

About 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea (PubChem CID 55738527) has the molecular formula C22H27F4N5O and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
• PubChem CID: 55738527
• Molecular Formula: C22H27F4N5O
• Molecular Weight: 453.48 g/mol
• Exact Mass: 453.22
• IUPAC Name: 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
• SMILES: CN(C)C(CNC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(F)c1
• InChI: InChI=1S/C22H27F4N5O/c1-30(2)19(15-4-3-5-17(23)12-15)14-28-21(32)29-18-8-10-31(11-9-18)20-7-6-16(13-27-20)22(24,25)26/h3-7,12-13,18-19H,8-11,14H2,1-2H3,(H2,28,29,32)
• InChIKey: ARCUAWBLCGWBOT-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.48
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?

The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea (CID 55738527) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?

The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea is CN(C)C(CNC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(F)c1.

What is the InChIKey of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?

The InChIKey is ARCUAWBLCGWBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N5O/c1-30(2)19(15-4-3-5-17(23)12-15)14-28-21(32)29-18-8-10-31(11-9-18)20-7-6-16(13-27-20)22(24,25)26/h3-7,12-13,18-19H,8-11,14H2,1-2H3,(H2,28,29,32).

What are the key properties of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea has a molecular weight of 453.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea is sourced from PubChem (CID 55738527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).