N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide

C46H44FN7O3 — CID 155266543

IUPACN-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESO=C(NC1CC1c1ccc(C2CC2NCC2(c3noc(-c4ccccc4F)n3)CC2)cc1)c1ccc(-c2nc(C3(CNC4C[C@@H]4c4ccccc4)CC3)no2)cc1
InChIInChI=1S/C46H44FN7O3/c47-36-9-5-4-8-32(36)42-52-44(54-57-42)46(20-21-46)26-49-38-23-34(38)28-10-12-29(13-11-28)35-24-39(35)50-40(55)30-14-16-31(17-15-30)41-51-43(53-56-41)45(18-19-45)25-48-37-22-33(37)27-6-2-1-3-7-27/h1-17,33-35,37-39,48-49H,18-26H2,(H,50,55)/t33-,34?,35?,37?,38?,39?/m1/s1
InChIKeyZMPZMHSJNFKIJY-DUQVGWTFSA-N
MW761.90 g/mol
LogP7.57
Rot. Bonds15

About N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide

N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 155266543) has the molecular formula C46H44FN7O3 and a molecular weight of 761.90 g/mol. Its IUPAC name is N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide
PubChem CID155266543
Molecular FormulaC46H44FN7O3
Molecular Weight761.90 g/mol
Exact Mass761.35
IUPAC NameN-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESO=C(NC1CC1c1ccc(C2CC2NCC2(c3noc(-c4ccccc4F)n3)CC2)cc1)c1ccc(-c2nc(C3(CNC4C[C@@H]4c4ccccc4)CC3)no2)cc1
InChIInChI=1S/C46H44FN7O3/c47-36-9-5-4-8-32(36)42-52-44(54-57-42)46(20-21-46)26-49-38-23-34(38)28-10-12-29(13-11-28)35-24-39(35)50-40(55)30-14-16-31(17-15-30)41-51-43(53-56-41)45(18-19-45)25-48-37-22-33(37)27-6-2-1-3-7-27/h1-17,33-35,37-39,48-49H,18-26H2,(H,50,55)/t33-,34?,35?,37?,38?,39?/m1/s1
InChIKeyZMPZMHSJNFKIJY-DUQVGWTFSA-N
XLogP7.57
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.90
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide?
The IUPAC name of N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide (CID 155266543) is N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide.
What is the SMILES notation for N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide?
The canonical SMILES for N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide is O=C(NC1CC1c1ccc(C2CC2NCC2(c3noc(-c4ccccc4F)n3)CC2)cc1)c1ccc(-c2nc(C3(CNC4C[C@@H]4c4ccccc4)CC3)no2)cc1.
What is the InChIKey of N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide?
The InChIKey is ZMPZMHSJNFKIJY-DUQVGWTFSA-N. The full InChI is InChI=1S/C46H44FN7O3/c47-36-9-5-4-8-32(36)42-52-44(54-57-42)46(20-21-46)26-49-38-23-34(38)28-10-12-29(13-11-28)35-24-39(35)50-40(55)30-14-16-31(17-15-30)41-51-43(53-56-41)45(18-19-45)25-48-37-22-33(37)27-6-2-1-3-7-27/h1-17,33-35,37-39,48-49H,18-26H2,(H,50,55)/t33-,34?,35?,37?,38?,39?/m1/s1.
What are the key properties of N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide?
N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 761.90 g/mol, XLogP of 7.57, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[[1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]phenyl]cyclopropyl]-4-[3-[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 155266543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).