2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

C23H25F2N3O4 — CID 70891168

IUPAC2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESNC(=O)C1N=C(c2c(F)cccc2F)OC1c1ccc(OCCN2CCC[C@@H]2CO)cc1
InChIInChI=1S/C23H25F2N3O4/c24-17-4-1-5-18(25)19(17)23-27-20(22(26)30)21(32-23)14-6-8-16(9-7-14)31-12-11-28-10-2-3-15(28)13-29/h1,4-9,15,20-21,29H,2-3,10-13H2,(H2,26,30)/t15-,20?,21?/m1/s1
InChIKeySACRDAPOKGBPHO-TVRCVXMWSA-N
MW445.47 g/mol
LogP2.17
Rot. Bonds8

About 2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 70891168) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
PubChem CID70891168
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESNC(=O)C1N=C(c2c(F)cccc2F)OC1c1ccc(OCCN2CCC[C@@H]2CO)cc1
InChIInChI=1S/C23H25F2N3O4/c24-17-4-1-5-18(25)19(17)23-27-20(22(26)30)21(32-23)14-6-8-16(9-7-14)31-12-11-28-10-2-3-15(28)13-29/h1,4-9,15,20-21,29H,2-3,10-13H2,(H2,26,30)/t15-,20?,21?/m1/s1
InChIKeySACRDAPOKGBPHO-TVRCVXMWSA-N
XLogP2.17
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 70891168) is 2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is NC(=O)C1N=C(c2c(F)cccc2F)OC1c1ccc(OCCN2CCC[C@@H]2CO)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The InChIKey is SACRDAPOKGBPHO-TVRCVXMWSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c24-17-4-1-5-18(25)19(17)23-27-20(22(26)30)21(32-23)14-6-8-16(9-7-14)31-12-11-28-10-2-3-15(28)13-29/h1,4-9,15,20-21,29H,2-3,10-13H2,(H2,26,30)/t15-,20?,21?/m1/s1.
What are the key properties of 2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70891168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).