7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C22H32FNO6 — CID 70853074

IUPAC7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(CCC(O)C(=O)Nc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H32FNO6/c23-16-8-5-6-9-17(16)24-22(30)18(25)12-11-15-14(19(26)13-20(15)27)7-3-1-2-4-10-21(28)29/h5-6,8-9,14-15,18-20,25-27H,1-4,7,10-13H2,(H,24,30)(H,28,29)/t14-,15?,18?,19+,20-/m1/s1
InChIKeyXFJBCMKWJUMTRH-XXMPYHLRSA-N
MW425.50 g/mol
LogP2.69
Rot. Bonds12

About 7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 70853074) has the molecular formula C22H32FNO6 and a molecular weight of 425.50 g/mol. Its IUPAC name is 7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID70853074
Molecular FormulaC22H32FNO6
Molecular Weight425.50 g/mol
Exact Mass425.22
IUPAC Name7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(CCC(O)C(=O)Nc2ccccc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H32FNO6/c23-16-8-5-6-9-17(16)24-22(30)18(25)12-11-15-14(19(26)13-20(15)27)7-3-1-2-4-10-21(28)29/h5-6,8-9,14-15,18-20,25-27H,1-4,7,10-13H2,(H,24,30)(H,28,29)/t14-,15?,18?,19+,20-/m1/s1
InChIKeyXFJBCMKWJUMTRH-XXMPYHLRSA-N
XLogP2.69
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 154531014
7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59922178
7-[(1R,2R,3R,5S)-2-[5-(2-fluorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]-N-hydroxyheptanamide
CID 91310930
7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 126625980
7-[(1R,3R,5S)-2-[4-(3-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71057191
7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59734613
7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 23381872
7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59294019
7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 22811918
7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 21132776
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 70853074) is 7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1C(CCC(O)C(=O)Nc2ccccc2F)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is XFJBCMKWJUMTRH-XXMPYHLRSA-N. The full InChI is InChI=1S/C22H32FNO6/c23-16-8-5-6-9-17(16)24-22(30)18(25)12-11-15-14(19(26)13-20(15)27)7-3-1-2-4-10-21(28)29/h5-6,8-9,14-15,18-20,25-27H,1-4,7,10-13H2,(H,24,30)(H,28,29)/t14-,15?,18?,19+,20-/m1/s1.
What are the key properties of 7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 425.50 g/mol, XLogP of 2.69, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 70853074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).