2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid

C23H30FN3O4 — CID 70819496

IUPAC2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid
SMILESCC(C)c1nc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)O)c(F)c3)CC2)no1
InChIInChI=1S/C23H30FN3O4/c1-14(2)22-25-23(26-31-22)27-8-5-15(6-9-27)19-11-16(19)7-10-30-18-4-3-17(12-21(28)29)20(24)13-18/h3-4,13-16,19H,5-12H2,1-2H3,(H,28,29)/t16-,19-/m1/s1
InChIKeyDPJCSFXUWCEEBO-VQIMIIECSA-N
MW431.51 g/mol
LogP4.28
Rot. Bonds9

About 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid

2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid (PubChem CID 70819496) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid
PubChem CID70819496
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid
SMILESCC(C)c1nc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)O)c(F)c3)CC2)no1
InChIInChI=1S/C23H30FN3O4/c1-14(2)22-25-23(26-31-22)27-8-5-15(6-9-27)19-11-16(19)7-10-30-18-4-3-17(12-21(28)29)20(24)13-18/h3-4,13-16,19H,5-12H2,1-2H3,(H,28,29)/t16-,19-/m1/s1
InChIKeyDPJCSFXUWCEEBO-VQIMIIECSA-N
XLogP4.28
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid (CID 70819496) is 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid is CC(C)c1nc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)O)c(F)c3)CC2)no1.
What is the InChIKey of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid?
The InChIKey is DPJCSFXUWCEEBO-VQIMIIECSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-14(2)22-25-23(26-31-22)27-8-5-15(6-9-27)19-11-16(19)7-10-30-18-4-3-17(12-21(28)29)20(24)13-18/h3-4,13-16,19H,5-12H2,1-2H3,(H,28,29)/t16-,19-/m1/s1.
What are the key properties of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid?
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid has a molecular weight of 431.51 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 70819496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).