1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

C26H28F3N5O — CID 118148469

About 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (PubChem CID 118148469) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
• PubChem CID: 118148469
• Molecular Formula: C26H28F3N5O
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.22
• IUPAC Name: 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
• SMILES: C[C@@H]1C(NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2ccccc2)CN1CC(F)(F)F
• InChI: InChI=1S/C26H28F3N5O/c1-17-23(21(18-9-4-2-5-10-18)15-33(17)16-26(27,28)29)30-25(35)31-24-20-13-8-14-22(20)32-34(24)19-11-6-3-7-12-19/h2-7,9-12,17,21,23H,8,13-16H2,1H3,(H2,30,31,35)/t17-,21+,23?/m1/s1
• InChIKey: PLIZTXMDNPWVPU-XGASYVDGSA-N
• XLogP: 4.90
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

The IUPAC name of 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (CID 118148469) is 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.

What is the SMILES notation for 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

The canonical SMILES for 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is C[C@@H]1C(NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2ccccc2)CN1CC(F)(F)F.

What is the InChIKey of 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

The InChIKey is PLIZTXMDNPWVPU-XGASYVDGSA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-17-23(21(18-9-4-2-5-10-18)15-33(17)16-26(27,28)29)30-25(35)31-24-20-13-8-14-22(20)32-34(24)19-11-6-3-7-12-19/h2-7,9-12,17,21,23H,8,13-16H2,1H3,(H2,30,31,35)/t17-,21+,23?/m1/s1.

What are the key properties of 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea has a molecular weight of 483.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R)-2-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is sourced from PubChem (CID 118148469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).