N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide

C28H36F2N4O3 — CID 138403857

IUPACN-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
SMILESCCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2cccc(F)c2)NC(=O)CCC2CNCN2)C1
InChIInChI=1S/C28H36F2N4O3/c1-2-3-13-37-28(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/h4-10,14,24-25,31-32H,2-3,11-13,15-19H2,1H3,(H,33,35)/t24?,25-/m1/s1
InChIKeyQNNHBPSEXKCPCV-WUBHUQEYSA-N
MW514.62 g/mol
LogP2.85
Rot. Bonds12

About N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide

N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (PubChem CID 138403857) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 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-imidazolidin-4-ylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
PubChem CID138403857
Molecular FormulaC28H36F2N4O3
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC NameN-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
SMILESCCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2cccc(F)c2)NC(=O)CCC2CNCN2)C1
InChIInChI=1S/C28H36F2N4O3/c1-2-3-13-37-28(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/h4-10,14,24-25,31-32H,2-3,11-13,15-19H2,1H3,(H,33,35)/t24?,25-/m1/s1
InChIKeyQNNHBPSEXKCPCV-WUBHUQEYSA-N
XLogP2.85
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-{[(S)-1-((S)-2-tert-Butoxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-2,2-difluoro-3-oxo-5-phenyl-pentanoylamino)-acetic acid benzyl ester
CID 44383984
N-{(R)-1-benzyl-2-[3-butoxy-3-(4-fluoro-phenyl)azetidin-1-yl]-2-oxoethyl}-3-(4H-imidazol-2-yl)propionamide
CID 46195296
US10343992, Example 238
CID 122590479
N-[(R)-2-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-(4-methoxybenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403852
N-[(R)-2-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-(4-fluorobenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403858
N-[(R)-2-(3-butoxy-3-phenylazetidin-1-yl)-1-(4-fluorobenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403859
N-[(R)-2-[3-Butoxy-3-(2-fluorophenyl)azetidin-1-yl]-1-(4-methoxybenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403872
benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 11155206
N-[(R)-2-(3-butoxy-3-o-tolylazetidin-1-yl)-1-(4-methoxybenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403846
N-[(R)-2-(3-ethoxy-3-o-tolylazetidin-1-yl)-1-(4-methoxybenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403848
N-[(R)-2-(3-butoxy-3-phenylazetidin-1-yl)-1-(2,4-dichlorobenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403850
N-[(R)-2-(3-cyclopropylmethoxy-3-o-tolylazetidin-1-yl)-1-(4-methoxybenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403851

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-imidazolidin-4-ylpropanamide?
The IUPAC name of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (CID 138403857) is N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.
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-imidazolidin-4-ylpropanamide?
The canonical SMILES for N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is CCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2cccc(F)c2)NC(=O)CCC2CNCN2)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-imidazolidin-4-ylpropanamide?
The InChIKey is QNNHBPSEXKCPCV-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-2-3-13-37-28(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/h4-10,14,24-25,31-32H,2-3,11-13,15-19H2,1H3,(H,33,35)/t24?,25-/m1/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-imidazolidin-4-ylpropanamide?
N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide has a molecular weight of 514.62 g/mol, XLogP of 2.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 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-imidazolidin-4-ylpropanamide is sourced from PubChem (CID 138403857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).