N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C29H35FN4O2 — CID 75170276

IUPACN-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCCCC1(c2ccccc2)CN(C(=O)C(Cc2ccccc2F)NC(=O)CCc2cnc[nH]2)C1
InChIInChI=1S/C29H35FN4O2/c1-2-3-9-16-29(23-11-5-4-6-12-23)19-34(20-29)28(36)26(17-22-10-7-8-13-25(22)30)33-27(35)15-14-24-18-31-21-32-24/h4-8,10-13,18,21,26H,2-3,9,14-17,19-20H2,1H3,(H,31,32)(H,33,35)
InChIKeyKGEFHBDCHMZYGR-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.57
Rot. Bonds12

About N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide

N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 75170276) has the molecular formula C29H35FN4O2 and a molecular weight of 490.62 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID75170276
Molecular FormulaC29H35FN4O2
Molecular Weight490.62 g/mol
Exact Mass490.27
IUPAC NameN-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCCCC1(c2ccccc2)CN(C(=O)C(Cc2ccccc2F)NC(=O)CCc2cnc[nH]2)C1
InChIInChI=1S/C29H35FN4O2/c1-2-3-9-16-29(23-11-5-4-6-12-23)19-34(20-29)28(36)26(17-22-10-7-8-13-25(22)30)33-27(35)15-14-24-18-31-21-32-24/h4-8,10-13,18,21,26H,2-3,9,14-17,19-20H2,1H3,(H,31,32)(H,33,35)
InChIKeyKGEFHBDCHMZYGR-UHFFFAOYSA-N
XLogP4.57
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-[(2R)-1-[3-(3-fluorophenyl)-3-propylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 138403865
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
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
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
3-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 112532409
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(3R)-4-[3-(4-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 140657909
(3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 140657930
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 75170276) is N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide is CCCCCC1(c2ccccc2)CN(C(=O)C(Cc2ccccc2F)NC(=O)CCc2cnc[nH]2)C1.
What is the InChIKey of N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is KGEFHBDCHMZYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O2/c1-2-3-9-16-29(23-11-5-4-6-12-23)19-34(20-29)28(36)26(17-22-10-7-8-13-25(22)30)33-27(35)15-14-24-18-31-21-32-24/h4-8,10-13,18,21,26H,2-3,9,14-17,19-20H2,1H3,(H,31,32)(H,33,35).
What are the key properties of N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 490.62 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 75170276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).