2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C25H32FN3O4 — CID 110078955

IUPAC2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCCCc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)no1
InChIInChI=1S/C25H32FN3O4/c1-2-6-21-16-22(27-33-21)25(31)29-14-11-23(32-20-9-7-19(26)8-10-20)18(17-29)15-24(30)28-12-4-3-5-13-28/h7-10,16,18,23H,2-6,11-15,17H2,1H3/t18-,23-/m0/s1
InChIKeyFTRJNKFJTCNKNC-MBSDFSHPSA-N
MW457.55 g/mol
LogP4.08
Rot. Bonds7

About 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110078955) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110078955
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Name2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCCCc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)no1
InChIInChI=1S/C25H32FN3O4/c1-2-6-21-16-22(27-33-21)25(31)29-14-11-23(32-20-9-7-19(26)8-10-20)18(17-29)15-24(30)28-12-4-3-5-13-28/h7-10,16,18,23H,2-6,11-15,17H2,1H3/t18-,23-/m0/s1
InChIKeyFTRJNKFJTCNKNC-MBSDFSHPSA-N
XLogP4.08
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079503
2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078284
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079526
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078417
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(2-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]acetamide
CID 110079601
2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079662
2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078373
2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078463
[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 70728444
(4-methylpiperidin-1-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
CID 22427573
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 46266463
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078438

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110078955) is 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is CCCc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)no1.
What is the InChIKey of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is FTRJNKFJTCNKNC-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-2-6-21-16-22(27-33-21)25(31)29-14-11-23(32-20-9-7-19(26)8-10-20)18(17-29)15-24(30)28-12-4-3-5-13-28/h7-10,16,18,23H,2-6,11-15,17H2,1H3/t18-,23-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 457.55 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110078955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).