4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide

C27H28FN3O6 — CID 163537452

IUPAC4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide
SMILESC[C@@H](Oc1ccc(C(=O)C2CC2)cc1)c1nc(-c2ccc(C(=O)NCC3C[C@@H](O)[C@H](O)C3)c(F)c2)no1
InChIInChI=1S/C27H28FN3O6/c1-14(36-19-7-4-17(5-8-19)24(34)16-2-3-16)27-30-25(31-37-27)18-6-9-20(21(28)12-18)26(35)29-13-15-10-22(32)23(33)11-15/h4-9,12,14-16,22-23,32-33H,2-3,10-11,13H2,1H3,(H,29,35)/t14-,22-,23-/m1/s1
InChIKeyDYFFASCLWXVNTJ-BQKRCXSJSA-N
MW509.53 g/mol
LogP3.47
Rot. Bonds9

About 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide

4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide (PubChem CID 163537452) has the molecular formula C27H28FN3O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide
PubChem CID163537452
Molecular FormulaC27H28FN3O6
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide
SMILESC[C@@H](Oc1ccc(C(=O)C2CC2)cc1)c1nc(-c2ccc(C(=O)NCC3C[C@@H](O)[C@H](O)C3)c(F)c2)no1
InChIInChI=1S/C27H28FN3O6/c1-14(36-19-7-4-17(5-8-19)24(34)16-2-3-16)27-30-25(31-37-27)18-6-9-20(21(28)12-18)26(35)29-13-15-10-22(32)23(33)11-15/h4-9,12,14-16,22-23,32-33H,2-3,10-11,13H2,1H3,(H,29,35)/t14-,22-,23-/m1/s1
InChIKeyDYFFASCLWXVNTJ-BQKRCXSJSA-N
XLogP3.47
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide?
The IUPAC name of 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide (CID 163537452) is 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide?
The canonical SMILES for 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide is C[C@@H](Oc1ccc(C(=O)C2CC2)cc1)c1nc(-c2ccc(C(=O)NCC3C[C@@H](O)[C@H](O)C3)c(F)c2)no1.
What is the InChIKey of 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide?
The InChIKey is DYFFASCLWXVNTJ-BQKRCXSJSA-N. The full InChI is InChI=1S/C27H28FN3O6/c1-14(36-19-7-4-17(5-8-19)24(34)16-2-3-16)27-30-25(31-37-27)18-6-9-20(21(28)12-18)26(35)29-13-15-10-22(32)23(33)11-15/h4-9,12,14-16,22-23,32-33H,2-3,10-11,13H2,1H3,(H,29,35)/t14-,22-,23-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide?
4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide has a molecular weight of 509.53 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]ethyl]-1,2,4-oxadiazol-3-yl]-N-[[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 163537452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).