N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C28H33FN4O3 — CID 138403865

IUPACN-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCC1(c2cccc(F)c2)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2cnc[nH]2)C1
InChIInChI=1S/C28H33FN4O3/c1-3-13-28(21-5-4-6-22(29)15-21)17-33(18-28)27(35)25(14-20-7-10-24(36-2)11-8-20)32-26(34)12-9-23-16-30-19-31-23/h4-8,10-11,15-16,19,25H,3,9,12-14,17-18H2,1-2H3,(H,30,31)(H,32,34)/t25-/m1/s1
InChIKeyAJNBVVCMSQVXIQ-RUZDIDTESA-N
MW492.60 g/mol
LogP3.80
Rot. Bonds11

About N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 138403865) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID138403865
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC NameN-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCC1(c2cccc(F)c2)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2cnc[nH]2)C1
InChIInChI=1S/C28H33FN4O3/c1-3-13-28(21-5-4-6-22(29)15-21)17-33(18-28)27(35)25(14-20-7-10-24(36-2)11-8-20)32-26(34)12-9-23-16-30-19-31-23/h4-8,10-11,15-16,19,25H,3,9,12-14,17-18H2,1-2H3,(H,30,31)(H,32,34)/t25-/m1/s1
InChIKeyAJNBVVCMSQVXIQ-RUZDIDTESA-N
XLogP3.80
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 46195442
N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 75170276
N-[1-[3-(cyclopropylmethyl)-3-phenylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;2-hydroxy-3-(1H-imidazol-5-yl)-N-[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-propoxyazetidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 135285074
N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 87344956
3-(1H-imidazol-5-yl)-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]propanamide
CID 76732489
N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 76732463
2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide
CID 175271816
N-[(2R)-1-[3-[(3-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58357911
N-[1-[3-[(3-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 76732447
N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58357906
3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid
CID 71603862

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 138403865) is N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-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-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is CCCC1(c2cccc(F)c2)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2cnc[nH]2)C1.
What is the InChIKey of N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is AJNBVVCMSQVXIQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-3-13-28(21-5-4-6-22(29)15-21)17-33(18-28)27(35)25(14-20-7-10-24(36-2)11-8-20)32-26(34)12-9-23-16-30-19-31-23/h4-8,10-11,15-16,19,25H,3,9,12-14,17-18H2,1-2H3,(H,30,31)(H,32,34)/t25-/m1/s1.
What are the key properties of N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 492.60 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 138403865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).