(2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide

C22H21F5N2O4 — CID 159071067

IUPAC(2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESC[C@@H]1[C@@H](c2ccc(F)c(F)c2OC(F)F)[C@H](C(=O)Nc2ccc(F)c(C(N)=O)c2)OC1(C)C
InChIInChI=1S/C22H21F5N2O4/c1-9-15(11-5-7-14(24)16(25)17(11)32-21(26)27)18(33-22(9,2)3)20(31)29-10-4-6-13(23)12(8-10)19(28)30/h4-9,15,18,21H,1-3H3,(H2,28,30)(H,29,31)/t9-,15+,18-/m1/s1
InChIKeyJZQRDDWMMUFEOJ-AHRODOEDSA-N
MW472.41 g/mol
LogP4.34
Rot. Bonds6

About (2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide

(2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide (PubChem CID 159071067) has the molecular formula C22H21F5N2O4 and a molecular weight of 472.41 g/mol. Its IUPAC name is (2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide
PubChem CID159071067
Molecular FormulaC22H21F5N2O4
Molecular Weight472.41 g/mol
Exact Mass472.14
IUPAC Name(2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESC[C@@H]1[C@@H](c2ccc(F)c(F)c2OC(F)F)[C@H](C(=O)Nc2ccc(F)c(C(N)=O)c2)OC1(C)C
InChIInChI=1S/C22H21F5N2O4/c1-9-15(11-5-7-14(24)16(25)17(11)32-21(26)27)18(33-22(9,2)3)20(31)29-10-4-6-13(23)12(8-10)19(28)30/h4-9,15,18,21H,1-3H3,(H2,28,30)(H,29,31)/t9-,15+,18-/m1/s1
InChIKeyJZQRDDWMMUFEOJ-AHRODOEDSA-N
XLogP4.34
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide?
The IUPAC name of (2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide (CID 159071067) is (2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide is C[C@@H]1[C@@H](c2ccc(F)c(F)c2OC(F)F)[C@H](C(=O)Nc2ccc(F)c(C(N)=O)c2)OC1(C)C.
What is the InChIKey of (2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide?
The InChIKey is JZQRDDWMMUFEOJ-AHRODOEDSA-N. The full InChI is InChI=1S/C22H21F5N2O4/c1-9-15(11-5-7-14(24)16(25)17(11)32-21(26)27)18(33-22(9,2)3)20(31)29-10-4-6-13(23)12(8-10)19(28)30/h4-9,15,18,21H,1-3H3,(H2,28,30)(H,29,31)/t9-,15+,18-/m1/s1.
What are the key properties of (2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide?
(2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide has a molecular weight of 472.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide is sourced from PubChem (CID 159071067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).