N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C57H68F2N8O6 — CID 87345136

IUPACN-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCCC1(c2ccccc2)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2cnc[nH]2)C1.CCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2cccc(F)c2)NC(=O)CCc2cnc[nH]2)C1
InChIInChI=1S/C29H36N4O3.C28H32F2N4O3/c1-3-4-16-29(23-8-6-5-7-9-23)19-33(20-29)28(35)26(17-22-10-13-25(36-2)14-11-22)32-27(34)15-12-24-18-30-21-31-24;1-2-3-13-37-28(21-7-9-22(29)10-8-21)17-34(18-28)27(36)25(15-20-5-4-6-23(30)14-20)33-26(35)12-11-24-16-31-19-32-24/h5-11,13-14,18,21,26H,3-4,12,15-17,19-20H2,1-2H3,(H,30,31)(H,32,34);4-10,14,16,19,25H,2-3,11-13,15,17-18H2,1H3,(H,31,32)(H,33,35)/t26-;25-/m11/s1
InChIKeyDEPZHKDQWMGNLZ-WQDOJSRESA-N
MW999.22 g/mol
LogP7.95
Rot. Bonds24

About N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 87345136) has the molecular formula C57H68F2N8O6 and a molecular weight of 999.22 g/mol. Its IUPAC name is N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID87345136
Molecular FormulaC57H68F2N8O6
Molecular Weight999.22 g/mol
Exact Mass998.52
IUPAC NameN-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCCC1(c2ccccc2)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2cnc[nH]2)C1.CCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2cccc(F)c2)NC(=O)CCc2cnc[nH]2)C1
InChIInChI=1S/C29H36N4O3.C28H32F2N4O3/c1-3-4-16-29(23-8-6-5-7-9-23)19-33(20-29)28(35)26(17-22-10-13-25(36-2)14-11-22)32-27(34)15-12-24-18-30-21-31-24;1-2-3-13-37-28(21-7-9-22(29)10-8-21)17-34(18-28)27(36)25(15-20-5-4-6-23(30)14-20)33-26(35)12-11-24-16-31-19-32-24/h5-11,13-14,18,21,26H,3-4,12,15-17,19-20H2,1-2H3,(H,30,31)(H,32,34);4-10,14,16,19,25H,2-3,11-13,15,17-18H2,1H3,(H,31,32)(H,33,35)/t26-;25-/m11/s1
InChIKeyDEPZHKDQWMGNLZ-WQDOJSRESA-N
XLogP7.95
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.22
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 87345136) is N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is CCCCC1(c2ccccc2)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2cnc[nH]2)C1.CCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2cccc(F)c2)NC(=O)CCc2cnc[nH]2)C1.
What is the InChIKey of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is DEPZHKDQWMGNLZ-WQDOJSRESA-N. The full InChI is InChI=1S/C29H36N4O3.C28H32F2N4O3/c1-3-4-16-29(23-8-6-5-7-9-23)19-33(20-29)28(35)26(17-22-10-13-25(36-2)14-11-22)32-27(34)15-12-24-18-30-21-31-24;1-2-3-13-37-28(21-7-9-22(29)10-8-21)17-34(18-28)27(36)25(15-20-5-4-6-23(30)14-20)33-26(35)12-11-24-16-31-19-32-24/h5-11,13-14,18,21,26H,3-4,12,15-17,19-20H2,1-2H3,(H,30,31)(H,32,34);4-10,14,16,19,25H,2-3,11-13,15,17-18H2,1H3,(H,31,32)(H,33,35)/t26-;25-/m11/s1.
What are the key properties of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 999.22 g/mol, XLogP of 7.95, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-(3-butyl-3-phenylazetidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 87345136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).