N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide

C31H43FN2O6 — CID 90825401

IUPACN-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
SMILESCOCCOc1ccc(C(=O)CCCC(=O)NC(Cc2ccc(OCCCCF)cc2)CN2CCC(O)C2)cc1
InChIInChI=1S/C31H43FN2O6/c1-38-19-20-40-29-13-9-25(10-14-29)30(36)5-4-6-31(37)33-26(22-34-17-15-27(35)23-34)21-24-7-11-28(12-8-24)39-18-3-2-16-32/h7-14,26-27,35H,2-6,15-23H2,1H3,(H,33,37)
InChIKeyIBUIDSUNFRJDRY-UHFFFAOYSA-N
MW558.69 g/mol
LogP3.99
Rot. Bonds19

About N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide

N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide (PubChem CID 90825401) has the molecular formula C31H43FN2O6 and a molecular weight of 558.69 g/mol. Its IUPAC name is N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide.

Molecular Properties

Compound NameN-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
PubChem CID90825401
Molecular FormulaC31H43FN2O6
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC NameN-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
SMILESCOCCOc1ccc(C(=O)CCCC(=O)NC(Cc2ccc(OCCCCF)cc2)CN2CCC(O)C2)cc1
InChIInChI=1S/C31H43FN2O6/c1-38-19-20-40-29-13-9-25(10-14-29)30(36)5-4-6-31(37)33-26(22-34-17-15-27(35)23-34)21-24-7-11-28(12-8-24)39-18-3-2-16-32/h7-14,26-27,35H,2-6,15-23H2,1H3,(H,33,37)
InChIKeyIBUIDSUNFRJDRY-UHFFFAOYSA-N
XLogP3.99
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70273973
N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 91541241
N-[5-(4-butoxyphenyl)-1-pyrrolidin-1-ylpentan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 130369429
N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide
CID 70280470
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 118402981
N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 90159878
N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide
CID 59531199
N-[(1R,2R)-1-hydroxy-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide;2,2,2-trifluoroacetic acid
CID 169431433
1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide
CID 143865998
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide
CID 148852268
N-[(1R,2R)-1-hydroxy-1-[4-(2-methoxyethyl)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methoxyphenyl)-5-oxopentanamide
CID 59530910
N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide
CID 129295917

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide?
The IUPAC name of N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide (CID 90825401) is N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide.
What is the SMILES notation for N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide?
The canonical SMILES for N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide is COCCOc1ccc(C(=O)CCCC(=O)NC(Cc2ccc(OCCCCF)cc2)CN2CCC(O)C2)cc1.
What is the InChIKey of N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide?
The InChIKey is IBUIDSUNFRJDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN2O6/c1-38-19-20-40-29-13-9-25(10-14-29)30(36)5-4-6-31(37)33-26(22-34-17-15-27(35)23-34)21-24-7-11-28(12-8-24)39-18-3-2-16-32/h7-14,26-27,35H,2-6,15-23H2,1H3,(H,33,37).
What are the key properties of N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide?
N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide has a molecular weight of 558.69 g/mol, XLogP of 3.99, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide is sourced from PubChem (CID 90825401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).