[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone

C23H25F5N4O3 — CID 58002734

IUPAC[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(N1CCC(F)(F)CC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1
InChIInChI=1S/C23H25F5N4O3/c24-22(25)7-9-31(10-8-22)21(33)32-12-16(14-3-5-18(6-4-14)34-23(26,27)28)11-17(13-32)20-29-19(30-35-20)15-1-2-15/h3-6,15-17H,1-2,7-13H2
InChIKeyRKBYPNYXTMUZGN-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.27
Rot. Bonds4

About [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone

[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 58002734) has the molecular formula C23H25F5N4O3 and a molecular weight of 500.47 g/mol. Its IUPAC name is [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID58002734
Molecular FormulaC23H25F5N4O3
Molecular Weight500.47 g/mol
Exact Mass500.18
IUPAC Name[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(N1CCC(F)(F)CC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1
InChIInChI=1S/C23H25F5N4O3/c24-22(25)7-9-31(10-8-22)21(33)32-12-16(14-3-5-18(6-4-14)34-23(26,27)28)11-17(13-32)20-29-19(30-35-20)15-1-2-15/h3-6,15-17H,1-2,7-13H2
InChIKeyRKBYPNYXTMUZGN-UHFFFAOYSA-N
XLogP5.27
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 58002734) is [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone is O=C(N1CCC(F)(F)CC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1.
What is the InChIKey of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is RKBYPNYXTMUZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N4O3/c24-22(25)7-9-31(10-8-22)21(33)32-12-16(14-3-5-18(6-4-14)34-23(26,27)28)11-17(13-32)20-29-19(30-35-20)15-1-2-15/h3-6,15-17H,1-2,7-13H2.
What are the key properties of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 500.47 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 58002734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).