N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide

C22H19F3N4O3 — CID 149183793

IUPACN-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide
SMILES[C-]#[N+]c1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C)O2)c(NC(C)=O)c1
InChIInChI=1S/C22H19F3N4O3/c1-13(30)28-20-8-16(27-3)5-7-21(20)31-12-18-11-29(14(2)32-18)17-6-4-15(10-26)19(9-17)22(23,24)25/h4-9,14,18H,11-12H2,1-2H3,(H,28,30)/t14-,18+/m1/s1
InChIKeyXBMBPKQRSVKTJI-KDOFPFPSSA-N
MW444.41 g/mol
LogP4.72
Rot. Bonds5

About N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide

N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide (PubChem CID 149183793) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide
PubChem CID149183793
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC NameN-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide
SMILES[C-]#[N+]c1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C)O2)c(NC(C)=O)c1
InChIInChI=1S/C22H19F3N4O3/c1-13(30)28-20-8-16(27-3)5-7-21(20)31-12-18-11-29(14(2)32-18)17-6-4-15(10-26)19(9-17)22(23,24)25/h4-9,14,18H,11-12H2,1-2H3,(H,28,30)/t14-,18+/m1/s1
InChIKeyXBMBPKQRSVKTJI-KDOFPFPSSA-N
XLogP4.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
CID 126611020
4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611000
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
(2S)-N-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]pyrrolidine-2-carboxamide
CID 126611039
4-[(2R,5S)-2-methyl-5-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611009
methyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611094
(2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611072
[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate
CID 151145043
(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611073
(2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611091
4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600419
4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
CID 126600284

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide?
The IUPAC name of N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide (CID 149183793) is N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide.
What is the SMILES notation for N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide?
The canonical SMILES for N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide is [C-]#[N+]c1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C)O2)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide?
The InChIKey is XBMBPKQRSVKTJI-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-13(30)28-20-8-16(27-3)5-7-21(20)31-12-18-11-29(14(2)32-18)17-6-4-15(10-26)19(9-17)22(23,24)25/h4-9,14,18H,11-12H2,1-2H3,(H,28,30)/t14-,18+/m1/s1.
What are the key properties of N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide?
N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide has a molecular weight of 444.41 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]-5-isocyanophenyl]acetamide is sourced from PubChem (CID 149183793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).