tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C35H54FN7O5 — CID 166095577

IUPACtert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(N2CCC(N3CCN(CC4(F)CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C4)CC3)CC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C35H54FN7O5/c1-33(2,3)31-21-35(36,11-14-42(31)32(44)48-34(4,5)6)24-39-15-17-40(18-16-39)26-9-12-41(13-10-26)28-20-30(47-8)29(43(45)46)19-27(28)25-22-37-38(7)23-25/h19-20,22-23,26,31H,9-18,21,24H2,1-8H3
InChIKeyKBOFJKSATWFFCZ-UHFFFAOYSA-N
MW671.86 g/mol
LogP5.74
Rot. Bonds7

About tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 166095577) has the molecular formula C35H54FN7O5 and a molecular weight of 671.86 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID166095577
Molecular FormulaC35H54FN7O5
Molecular Weight671.86 g/mol
Exact Mass671.42
IUPAC Nametert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(N2CCC(N3CCN(CC4(F)CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C4)CC3)CC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C35H54FN7O5/c1-33(2,3)31-21-35(36,11-14-42(31)32(44)48-34(4,5)6)24-39-15-17-40(18-16-39)26-9-12-41(13-10-26)28-20-30(47-8)29(43(45)46)19-27(28)25-22-37-38(7)23-25/h19-20,22-23,26,31H,9-18,21,24H2,1-8H3
InChIKeyKBOFJKSATWFFCZ-UHFFFAOYSA-N
XLogP5.74
TPSA109.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.86
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 166095577) is tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate is COc1cc(N2CCC(N3CCN(CC4(F)CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C4)CC3)CC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is KBOFJKSATWFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54FN7O5/c1-33(2,3)31-21-35(36,11-14-42(31)32(44)48-34(4,5)6)24-39-15-17-40(18-16-39)26-9-12-41(13-10-26)28-20-30(47-8)29(43(45)46)19-27(28)25-22-37-38(7)23-25/h19-20,22-23,26,31H,9-18,21,24H2,1-8H3.
What are the key properties of tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 671.86 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166095577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).