N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide

C26H32ClFN2O4 — CID 143865884

IUPACN-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide
SMILESC=CC(C)Oc1ccc([C@@H](O)[C@@H](CN2CCC(F)C2)NC(=O)CCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H32ClFN2O4/c1-3-18(2)34-23-8-4-19(5-9-23)26(32)24(17-30-14-12-21(28)16-30)29-25(31)13-15-33-22-10-6-20(27)7-11-22/h3-11,18,21,24,26,32H,1,12-17H2,2H3,(H,29,31)/t18?,21?,24-,26-/m1/s1
InChIKeyKHIIAFHQDWEAGB-WKGOYRJPSA-N
MW491.00 g/mol
LogP4.32
Rot. Bonds12

About N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide

N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide (PubChem CID 143865884) has the molecular formula C26H32ClFN2O4 and a molecular weight of 491.00 g/mol. Its IUPAC name is N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide
PubChem CID143865884
Molecular FormulaC26H32ClFN2O4
Molecular Weight491.00 g/mol
Exact Mass490.20
IUPAC NameN-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide
SMILESC=CC(C)Oc1ccc([C@@H](O)[C@@H](CN2CCC(F)C2)NC(=O)CCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H32ClFN2O4/c1-3-18(2)34-23-8-4-19(5-9-23)26(32)24(17-30-14-12-21(28)16-30)29-25(31)13-15-33-22-10-6-20(27)7-11-22/h3-11,18,21,24,26,32H,1,12-17H2,2H3,(H,29,31)/t18?,21?,24-,26-/m1/s1
InChIKeyKHIIAFHQDWEAGB-WKGOYRJPSA-N
XLogP4.32
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid
CID 169428108
N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide
CID 59530657
N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide
CID 59531199
N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide
CID 143934712
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
CID 58369370
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen
CID 157168753
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
CID 46196108
N-[(1R,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59530862
3-(4-chlorophenoxy)-N-cyclopentylpropanamide
CID 108790008
N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 90159878
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
CID 59530691

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide?
The IUPAC name of N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide (CID 143865884) is N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide.
What is the SMILES notation for N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide?
The canonical SMILES for N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide is C=CC(C)Oc1ccc([C@@H](O)[C@@H](CN2CCC(F)C2)NC(=O)CCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide?
The InChIKey is KHIIAFHQDWEAGB-WKGOYRJPSA-N. The full InChI is InChI=1S/C26H32ClFN2O4/c1-3-18(2)34-23-8-4-19(5-9-23)26(32)24(17-30-14-12-21(28)16-30)29-25(31)13-15-33-22-10-6-20(27)7-11-22/h3-11,18,21,24,26,32H,1,12-17H2,2H3,(H,29,31)/t18?,21?,24-,26-/m1/s1.
What are the key properties of N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide?
N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide has a molecular weight of 491.00 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide is sourced from PubChem (CID 143865884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).