tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C32H39F5N4O5 — CID 171840412

About tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 171840412) has the molecular formula C32H39F5N4O5 and a molecular weight of 654.68 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
• PubChem CID: 171840412
• Molecular Formula: C32H39F5N4O5
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.28
• IUPAC Name: tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
• SMILES: COC(=O)c1ccc([C@H]2CN(CC(F)F)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1NCC(F)(F)F
• InChI: InChI=1S/C32H39F5N4O5/c1-19-13-26(44-5)23(21-9-10-41(28(19)21)30(43)46-31(2,3)4)15-40-12-11-39(17-27(33)34)16-25(40)20-7-8-22(29(42)45-6)24(14-20)38-18-32(35,36)37/h7-10,13-14,25,27,38H,11-12,15-18H2,1-6H3/t25-/m1/s1
• InChIKey: QERXBGVUZZUSMT-RUZDIDTESA-N
• XLogP: 6.63
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 171840412) is tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@H]2CN(CC(F)F)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1NCC(F)(F)F.

What is the InChIKey of tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The InChIKey is QERXBGVUZZUSMT-RUZDIDTESA-N. The full InChI is InChI=1S/C32H39F5N4O5/c1-19-13-26(44-5)23(21-9-10-41(28(19)21)30(43)46-31(2,3)4)15-40-12-11-39(17-27(33)34)16-25(40)20-7-8-22(29(42)45-6)24(14-20)38-18-32(35,36)37/h7-10,13-14,25,27,38H,11-12,15-18H2,1-6H3/t25-/m1/s1.

What are the key properties of tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 654.68 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 171840412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).