2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate

C30H39F2N3O3 — CID 142601893

About 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate

2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate (PubChem CID 142601893) has the molecular formula C30H39F2N3O3 and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate
• PubChem CID: 142601893
• Molecular Formula: C30H39F2N3O3
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate
• SMILES: CC1C[C@@H]1C(C)(C)OC(=O)N1CCN(c2ccc3c(c2)C(N(C)CCOc2ccc(F)cc2F)CC3)CC1
• InChI: InChI=1S/C30H39F2N3O3/c1-20-17-25(20)30(2,3)38-29(36)35-13-11-34(12-14-35)23-8-5-21-6-9-27(24(21)19-23)33(4)15-16-37-28-10-7-22(31)18-26(28)32/h5,7-8,10,18-20,25,27H,6,9,11-17H2,1-4H3/t20?,25-,27?/m0/s1
• InChIKey: HWUVOSOMOYMWPP-DEQUOLNYSA-N
• XLogP: 5.66
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate?

The IUPAC name of 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate (CID 142601893) is 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate?

The canonical SMILES for 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate is CC1C[C@@H]1C(C)(C)OC(=O)N1CCN(c2ccc3c(c2)C(N(C)CCOc2ccc(F)cc2F)CC3)CC1.

What is the InChIKey of 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate?

The InChIKey is HWUVOSOMOYMWPP-DEQUOLNYSA-N. The full InChI is InChI=1S/C30H39F2N3O3/c1-20-17-25(20)30(2,3)38-29(36)35-13-11-34(12-14-35)23-8-5-21-6-9-27(24(21)19-23)33(4)15-16-37-28-10-7-22(31)18-26(28)32/h5,7-8,10,18-20,25,27H,6,9,11-17H2,1-4H3/t20?,25-,27?/m0/s1.

What are the key properties of 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate?

2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-methylcyclopropyl]propan-2-yl 4-[3-[2-(2,4-difluorophenoxy)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142601893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).