(1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide

C15H21F3N4O5 — CID 156586244

IUPAC(1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide
SMILESCc1nonc1OCCNC(=O)[C@H]1C[C@H](NC(=O)CCC(F)(F)F)[C@@H](O)C1
InChIInChI=1S/C15H21F3N4O5/c1-8-14(22-27-21-8)26-5-4-19-13(25)9-6-10(11(23)7-9)20-12(24)2-3-15(16,17)18/h9-11,23H,2-7H2,1H3,(H,19,25)(H,20,24)/t9-,10-,11-/m0/s1
InChIKeyYRLXDFRWAYXRNP-DCAQKATOSA-N
MW394.35 g/mol
LogP0.47
Rot. Bonds8

About (1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide

(1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide (PubChem CID 156586244) has the molecular formula C15H21F3N4O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is (1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide
PubChem CID156586244
Molecular FormulaC15H21F3N4O5
Molecular Weight394.35 g/mol
Exact Mass394.15
IUPAC Name(1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide
SMILESCc1nonc1OCCNC(=O)[C@H]1C[C@H](NC(=O)CCC(F)(F)F)[C@@H](O)C1
InChIInChI=1S/C15H21F3N4O5/c1-8-14(22-27-21-8)26-5-4-19-13(25)9-6-10(11(23)7-9)20-12(24)2-3-15(16,17)18/h9-11,23H,2-7H2,1H3,(H,19,25)(H,20,24)/t9-,10-,11-/m0/s1
InChIKeyYRLXDFRWAYXRNP-DCAQKATOSA-N
XLogP0.47
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide (CID 156586244) is (1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide is Cc1nonc1OCCNC(=O)[C@H]1C[C@H](NC(=O)CCC(F)(F)F)[C@@H](O)C1.
What is the InChIKey of (1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide?
The InChIKey is YRLXDFRWAYXRNP-DCAQKATOSA-N. The full InChI is InChI=1S/C15H21F3N4O5/c1-8-14(22-27-21-8)26-5-4-19-13(25)9-6-10(11(23)7-9)20-12(24)2-3-15(16,17)18/h9-11,23H,2-7H2,1H3,(H,19,25)(H,20,24)/t9-,10-,11-/m0/s1.
What are the key properties of (1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide?
(1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-hydroxy-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 156586244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).