2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide

C24H27F6N3O3 — CID 162545023

IUPAC2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide
SMILESO=C(NCc1cnoc1)c1ccc(OCCC2C[C@@H]2C2CCN(CC(F)(F)C(F)(F)F)CC2)cc1F
InChIInChI=1S/C24H27F6N3O3/c25-21-10-18(1-2-19(21)22(34)31-11-15-12-32-36-13-15)35-8-5-17-9-20(17)16-3-6-33(7-4-16)14-23(26,27)24(28,29)30/h1-2,10,12-13,16-17,20H,3-9,11,14H2,(H,31,34)/t17?,20-/m1/s1
InChIKeyUYYVMULFKCMPAN-UUSAFJCLSA-N
MW519.49 g/mol
LogP5.06
Rot. Bonds10

About 2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide

2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide (PubChem CID 162545023) has the molecular formula C24H27F6N3O3 and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide
PubChem CID162545023
Molecular FormulaC24H27F6N3O3
Molecular Weight519.49 g/mol
Exact Mass519.20
IUPAC Name2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide
SMILESO=C(NCc1cnoc1)c1ccc(OCCC2C[C@@H]2C2CCN(CC(F)(F)C(F)(F)F)CC2)cc1F
InChIInChI=1S/C24H27F6N3O3/c25-21-10-18(1-2-19(21)22(34)31-11-15-12-32-36-13-15)35-8-5-17-9-20(17)16-3-6-33(7-4-16)14-23(26,27)24(28,29)30/h1-2,10,12-13,16-17,20H,3-9,11,14H2,(H,31,34)/t17?,20-/m1/s1
InChIKeyUYYVMULFKCMPAN-UUSAFJCLSA-N
XLogP5.06
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide?
The IUPAC name of 2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide (CID 162545023) is 2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide.
What is the SMILES notation for 2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide?
The canonical SMILES for 2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide is O=C(NCc1cnoc1)c1ccc(OCCC2C[C@@H]2C2CCN(CC(F)(F)C(F)(F)F)CC2)cc1F.
What is the InChIKey of 2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide?
The InChIKey is UYYVMULFKCMPAN-UUSAFJCLSA-N. The full InChI is InChI=1S/C24H27F6N3O3/c25-21-10-18(1-2-19(21)22(34)31-11-15-12-32-36-13-15)35-8-5-17-9-20(17)16-3-6-33(7-4-16)14-23(26,27)24(28,29)30/h1-2,10,12-13,16-17,20H,3-9,11,14H2,(H,31,34)/t17?,20-/m1/s1.
What are the key properties of 2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide?
2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide has a molecular weight of 519.49 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1,2-oxazol-4-ylmethyl)-4-[2-[(2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]benzamide is sourced from PubChem (CID 162545023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).