1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea

C28H39F3N4O — CID 71193226

About 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea

1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea (PubChem CID 71193226) has the molecular formula C28H39F3N4O and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea
• PubChem CID: 71193226
• Molecular Formula: C28H39F3N4O
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.31
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea
• SMILES: C[C@@H](CCNC(=O)NCCN(C)C)CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1
• InChI: InChI=1S/C28H39F3N4O/c1-19(14-15-32-27(36)33-16-17-35(3)4)10-12-23-20(2)24-18-22(28(29,30)31)11-13-25(24)34-26(23)21-8-6-5-7-9-21/h5-9,11,13,18-20,23,26,34H,10,12,14-17H2,1-4H3,(H2,32,33,36)/t19-,20+,23-,26+/m1/s1
• InChIKey: OOAKYVQYGMNJPW-XKCHLWDXSA-N
• XLogP: 6.26
• TPSA: 56.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea (CID 71193226) is 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea is C[C@@H](CCNC(=O)NCCN(C)C)CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea?

The InChIKey is OOAKYVQYGMNJPW-XKCHLWDXSA-N. The full InChI is InChI=1S/C28H39F3N4O/c1-19(14-15-32-27(36)33-16-17-35(3)4)10-12-23-20(2)24-18-22(28(29,30)31)11-13-25(24)34-26(23)21-8-6-5-7-9-21/h5-9,11,13,18-20,23,26,34H,10,12,14-17H2,1-4H3,(H2,32,33,36)/t19-,20+,23-,26+/m1/s1.

What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea?

1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea has a molecular weight of 504.64 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea is sourced from PubChem (CID 71193226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).