2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate

C28H36F3N5O3 — CID 15947263

About 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate

2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 15947263) has the molecular formula C28H36F3N5O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 15947263
• Molecular Formula: C28H36F3N5O3
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.28
• IUPAC Name: 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CN(C)CCOC(=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
• InChI: InChI=1S/C28H36F3N5O3/c1-33(2)15-16-39-27(38)34-13-10-21(11-14-34)36-25(19-7-8-19)23(17-32-36)26(37)35-12-9-20(18-35)22-5-3-4-6-24(22)28(29,30)31/h3-6,17,19-21H,7-16,18H2,1-2H3/t20-/m1/s1
• InChIKey: AVTIZPQSMWYMTJ-HXUWFJFHSA-N
• XLogP: 4.74
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 15947263) is 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is CN(C)CCOC(=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.

What is the InChIKey of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is AVTIZPQSMWYMTJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H36F3N5O3/c1-33(2)15-16-39-27(38)34-13-10-21(11-14-34)36-25(19-7-8-19)23(17-32-36)26(37)35-12-9-20(18-35)22-5-3-4-6-24(22)28(29,30)31/h3-6,17,19-21H,7-16,18H2,1-2H3/t20-/m1/s1.

What are the key properties of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?

2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15947263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).