(3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine

C51H91FN4 — CID 134204225

IUPAC(3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CN(C2CCCC2)CC[C@@H]1CC1CC(N2CC[C@@H](C3CC(N4CC[C@H](C)[C@H](C(C)CC5CC5CN5CCC[C@](F)(C(C)C)C5)C4)C3)[C@H](C(C)C)C2)C1
InChIInChI=1S/C51H91FN4/c1-34(2)48-30-54(44-12-9-10-13-44)20-15-40(48)23-39-24-45(25-39)56-21-16-47(49(31-56)35(3)4)42-27-46(28-42)55-19-14-37(7)50(32-55)38(8)22-41-26-43(41)29-53-18-11-17-51(52,33-53)36(5)6/h34-50H,9-33H2,1-8H3/t37-,38?,39?,40+,41?,42?,43?,45?,46?,47-,48-,49-,50+,51+/m0/s1
InChIKeyATHUXAHWTZYZTC-XIIQLNDVSA-N
MW779.31 g/mol
LogP11.14
Rot. Bonds14

About (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine

(3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine (PubChem CID 134204225) has the molecular formula C51H91FN4 and a molecular weight of 779.31 g/mol. Its IUPAC name is (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine.

Molecular Properties

Compound Name(3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine
PubChem CID134204225
Molecular FormulaC51H91FN4
Molecular Weight779.31 g/mol
Exact Mass778.72
IUPAC Name(3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CN(C2CCCC2)CC[C@@H]1CC1CC(N2CC[C@@H](C3CC(N4CC[C@H](C)[C@H](C(C)CC5CC5CN5CCC[C@](F)(C(C)C)C5)C4)C3)[C@H](C(C)C)C2)C1
InChIInChI=1S/C51H91FN4/c1-34(2)48-30-54(44-12-9-10-13-44)20-15-40(48)23-39-24-45(25-39)56-21-16-47(49(31-56)35(3)4)42-27-46(28-42)55-19-14-37(7)50(32-55)38(8)22-41-26-43(41)29-53-18-11-17-51(52,33-53)36(5)6/h34-50H,9-33H2,1-8H3/t37-,38?,39?,40+,41?,42?,43?,45?,46?,47-,48-,49-,50+,51+/m0/s1
InChIKeyATHUXAHWTZYZTC-XIIQLNDVSA-N
XLogP11.14
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.31
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine?
The IUPAC name of (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine (CID 134204225) is (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine.
What is the SMILES notation for (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine?
The canonical SMILES for (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine is CC(C)[C@@H]1CN(C2CCCC2)CC[C@@H]1CC1CC(N2CC[C@@H](C3CC(N4CC[C@H](C)[C@H](C(C)CC5CC5CN5CCC[C@](F)(C(C)C)C5)C4)C3)[C@H](C(C)C)C2)C1.
What is the InChIKey of (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine?
The InChIKey is ATHUXAHWTZYZTC-XIIQLNDVSA-N. The full InChI is InChI=1S/C51H91FN4/c1-34(2)48-30-54(44-12-9-10-13-44)20-15-40(48)23-39-24-45(25-39)56-21-16-47(49(31-56)35(3)4)42-27-46(28-42)55-19-14-37(7)50(32-55)38(8)22-41-26-43(41)29-53-18-11-17-51(52,33-53)36(5)6/h34-50H,9-33H2,1-8H3/t37-,38?,39?,40+,41?,42?,43?,45?,46?,47-,48-,49-,50+,51+/m0/s1.
What are the key properties of (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine?
(3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine has a molecular weight of 779.31 g/mol, XLogP of 11.14, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-[[(3S,4S)-1-cyclopentyl-3-propan-2-ylpiperidin-4-yl]methyl]cyclobutyl]-4-[3-[(3S,4S)-3-[1-[2-[[(3S)-3-fluoro-3-propan-2-ylpiperidin-1-yl]methyl]cyclopropyl]propan-2-yl]-4-methylpiperidin-1-yl]cyclobutyl]-3-propan-2-ylpiperidine is sourced from PubChem (CID 134204225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).