(1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine

C44H42F2N6O2 — CID 155265964

IUPAC(1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
SMILESFc1cccc(-c2nc(C3(CN[C@H]4CC4c4cccc(-c5ccc(-c6nc(C7(CN[C@H]8CC8c8ccccc8)CCC7)no6)c(F)c5)c4)CCC3)no2)c1
InChIInChI=1S/C44H42F2N6O2/c45-32-13-5-12-31(21-32)39-49-41(51-53-39)43(16-6-17-43)25-48-38-24-35(38)30-11-4-10-28(20-30)29-14-15-33(36(46)22-29)40-50-42(52-54-40)44(18-7-19-44)26-47-37-23-34(37)27-8-2-1-3-9-27/h1-5,8-15,20-22,34-35,37-38,47-48H,6-7,16-19,23-26H2/t34?,35?,37-,38-/m0/s1
InChIKeyXWFJNLGUNONZSA-HEMJAJKESA-N
MW724.86 g/mol
LogP8.87
Rot. Bonds13

About (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine

(1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 155265964) has the molecular formula C44H42F2N6O2 and a molecular weight of 724.86 g/mol. Its IUPAC name is (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Name(1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID155265964
Molecular FormulaC44H42F2N6O2
Molecular Weight724.86 g/mol
Exact Mass724.33
IUPAC Name(1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine
SMILESFc1cccc(-c2nc(C3(CN[C@H]4CC4c4cccc(-c5ccc(-c6nc(C7(CN[C@H]8CC8c8ccccc8)CCC7)no6)c(F)c5)c4)CCC3)no2)c1
InChIInChI=1S/C44H42F2N6O2/c45-32-13-5-12-31(21-32)39-49-41(51-53-39)43(16-6-17-43)25-48-38-24-35(38)30-11-4-10-28(20-30)29-14-15-33(36(46)22-29)40-50-42(52-54-40)44(18-7-19-44)26-47-37-23-34(37)27-8-2-1-3-9-27/h1-5,8-15,20-22,34-35,37-38,47-48H,6-7,16-19,23-26H2/t34?,35?,37-,38-/m0/s1
InChIKeyXWFJNLGUNONZSA-HEMJAJKESA-N
XLogP8.87
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine (CID 155265964) is (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine is Fc1cccc(-c2nc(C3(CN[C@H]4CC4c4cccc(-c5ccc(-c6nc(C7(CN[C@H]8CC8c8ccccc8)CCC7)no6)c(F)c5)c4)CCC3)no2)c1.
What is the InChIKey of (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is XWFJNLGUNONZSA-HEMJAJKESA-N. The full InChI is InChI=1S/C44H42F2N6O2/c45-32-13-5-12-31(21-32)39-49-41(51-53-39)43(16-6-17-43)25-48-38-24-35(38)30-11-4-10-28(20-30)29-14-15-33(36(46)22-29)40-50-42(52-54-40)44(18-7-19-44)26-47-37-23-34(37)27-8-2-1-3-9-27/h1-5,8-15,20-22,34-35,37-38,47-48H,6-7,16-19,23-26H2/t34?,35?,37-,38-/m0/s1.
What are the key properties of (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine?
(1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 724.86 g/mol, XLogP of 8.87, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1-[5-[2-fluoro-4-[3-[(2S)-2-[[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methylamino]cyclopropyl]phenyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 155265964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).