(2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide

C17H20F2N2O2 — CID 98877522

IUPAC(2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide
SMILESCCC[C@@H]1C[C@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)CCO1
InChIInChI=1S/C17H20F2N2O2/c1-2-3-13-8-11(6-7-23-13)17(22)21-16(10-20)14-5-4-12(18)9-15(14)19/h4-5,9,11,13,16H,2-3,6-8H2,1H3,(H,21,22)/t11-,13-,16-/m1/s1
InChIKeyBSMDQUDWEZHAKJ-AXAPSJFSSA-N
MW322.36 g/mol
LogP3.24
Rot. Bonds5

About (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide

(2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide (PubChem CID 98877522) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide
PubChem CID98877522
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide
SMILESCCC[C@@H]1C[C@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)CCO1
InChIInChI=1S/C17H20F2N2O2/c1-2-3-13-8-11(6-7-23-13)17(22)21-16(10-20)14-5-4-12(18)9-15(14)19/h4-5,9,11,13,16H,2-3,6-8H2,1H3,(H,21,22)/t11-,13-,16-/m1/s1
InChIKeyBSMDQUDWEZHAKJ-AXAPSJFSSA-N
XLogP3.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide with MolForge

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Related Compounds

N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-propyloxane-4-carboxamide
CID 110022037
N-[(1S)-2-hydroxy-1-phenylethyl]-2-propyloxane-4-carboxamide
CID 110022005
(3R)-N-[(1S)-1-(2,4-difluorophenyl)butyl]oxolane-3-carboxamide
CID 97098048
N-[cyano-(2-fluorophenyl)methyl]cyclopropanecarboxamide
CID 82114013
N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 56584580
N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 56584764
N-[cyano-(2,4-difluorophenyl)methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538103
N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 56584372
N-[cyano-(2,4-difluorophenyl)methyl]-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 56536959
N-[cyano-(2,4-difluorophenyl)methyl]-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 56584375
(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
CID 86904225
2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977047

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide?
The IUPAC name of (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide (CID 98877522) is (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide?
The canonical SMILES for (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide is CCC[C@@H]1C[C@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)CCO1.
What is the InChIKey of (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide?
The InChIKey is BSMDQUDWEZHAKJ-AXAPSJFSSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-2-3-13-8-11(6-7-23-13)17(22)21-16(10-20)14-5-4-12(18)9-15(14)19/h4-5,9,11,13,16H,2-3,6-8H2,1H3,(H,21,22)/t11-,13-,16-/m1/s1.
What are the key properties of (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide?
(2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide has a molecular weight of 322.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(S)-cyano-(2,4-difluorophenyl)methyl]-2-propyloxane-4-carboxamide is sourced from PubChem (CID 98877522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).