3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide

C26H28FN3O3 — CID 46027806

IUPAC3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
SMILESO=C(c1cccc(F)c1)N(Cc1c(-c2ccccc2)noc1N1CCCC1)CC1CCCO1
InChIInChI=1S/C26H28FN3O3/c27-21-11-6-10-20(16-21)25(31)30(17-22-12-7-15-32-22)18-23-24(19-8-2-1-3-9-19)28-33-26(23)29-13-4-5-14-29/h1-3,6,8-11,16,22H,4-5,7,12-15,17-18H2
InChIKeyPQEULXUJAHBDHB-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.90
Rot. Bonds7

About 3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide

3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide (PubChem CID 46027806) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
PubChem CID46027806
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
SMILESO=C(c1cccc(F)c1)N(Cc1c(-c2ccccc2)noc1N1CCCC1)CC1CCCO1
InChIInChI=1S/C26H28FN3O3/c27-21-11-6-10-20(16-21)25(31)30(17-22-12-7-15-32-22)18-23-24(19-8-2-1-3-9-19)28-33-26(23)29-13-4-5-14-29/h1-3,6,8-11,16,22H,4-5,7,12-15,17-18H2
InChIKeyPQEULXUJAHBDHB-UHFFFAOYSA-N
XLogP4.90
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The IUPAC name of 3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide (CID 46027806) is 3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide is O=C(c1cccc(F)c1)N(Cc1c(-c2ccccc2)noc1N1CCCC1)CC1CCCO1.
What is the InChIKey of 3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The InChIKey is PQEULXUJAHBDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c27-21-11-6-10-20(16-21)25(31)30(17-22-12-7-15-32-22)18-23-24(19-8-2-1-3-9-19)28-33-26(23)29-13-4-5-14-29/h1-3,6,8-11,16,22H,4-5,7,12-15,17-18H2.
What are the key properties of 3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide is sourced from PubChem (CID 46027806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).