[(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate

C22H24ClF3N2O3 — CID 90214761

About [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate

[(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate (PubChem CID 90214761) has the molecular formula C22H24ClF3N2O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
• PubChem CID: 90214761
• Molecular Formula: C22H24ClF3N2O3
• Molecular Weight: 456.89 g/mol
• Exact Mass: 456.14
• IUPAC Name: [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
• SMILES: Cc1cc([C@H](Nc2ccc(C)c(CN3CC[C@@H](OC(=O)O)C3)c2)C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C22H24ClF3N2O3/c1-13-3-5-17(10-16(13)11-28-8-7-18(12-28)31-21(29)30)27-20(22(24,25)26)15-4-6-19(23)14(2)9-15/h3-6,9-10,18,20,27H,7-8,11-12H2,1-2H3,(H,29,30)/t18-,20+/m1/s1
• InChIKey: PWJDJDTUORWKGE-QUCCMNQESA-N
• XLogP: 5.94
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.89
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate?

The IUPAC name of [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate (CID 90214761) is [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate.

What is the SMILES notation for [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate?

The canonical SMILES for [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate is Cc1cc([C@H](Nc2ccc(C)c(CN3CC[C@@H](OC(=O)O)C3)c2)C(F)(F)F)ccc1Cl.

What is the InChIKey of [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate?

The InChIKey is PWJDJDTUORWKGE-QUCCMNQESA-N. The full InChI is InChI=1S/C22H24ClF3N2O3/c1-13-3-5-17(10-16(13)11-28-8-7-18(12-28)31-21(29)30)27-20(22(24,25)26)15-4-6-19(23)14(2)9-15/h3-6,9-10,18,20,27H,7-8,11-12H2,1-2H3,(H,29,30)/t18-,20+/m1/s1.

What are the key properties of [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate?

[(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 456.89 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 90214761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).