[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid

C21H17F6N3O4 — CID 126600638

IUPAC[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
SMILESN#Cc1ccc(N2C[C@@H](COc3ccc(CNC(=O)O)cc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H17F6N3O4/c22-20(23,24)17-7-14(4-3-13(17)8-28)30-10-16(34-18(30)21(25,26)27)11-33-15-5-1-12(2-6-15)9-29-19(31)32/h1-7,16,18,29H,9-11H2,(H,31,32)/t16-,18+/m0/s1
InChIKeyAHIZKDKCNZWZAM-FUHWJXTLSA-N
MW489.37 g/mol
LogP4.52
Rot. Bonds6

About [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid

[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid (PubChem CID 126600638) has the molecular formula C21H17F6N3O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
PubChem CID126600638
Molecular FormulaC21H17F6N3O4
Molecular Weight489.37 g/mol
Exact Mass489.11
IUPAC Name[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
SMILESN#Cc1ccc(N2C[C@@H](COc3ccc(CNC(=O)O)cc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H17F6N3O4/c22-20(23,24)17-7-14(4-3-13(17)8-28)30-10-16(34-18(30)21(25,26)27)11-33-15-5-1-12(2-6-15)9-29-19(31)32/h1-7,16,18,29H,9-11H2,(H,31,32)/t16-,18+/m0/s1
InChIKeyAHIZKDKCNZWZAM-FUHWJXTLSA-N
XLogP4.52
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid
CID 126600262
4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600563
4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600419
2-(trifluoromethyl)-4-[2-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 126600161
4-[5-[(4-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600381
phenyl N-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamate
CID 140774850
[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate
CID 151145043
2-amino-N-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]-2,2-difluoroacetamide;2-fluoroacetic acid
CID 126613766
4-[(2R,5S)-5-[(4-cyanophenyl)methoxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600407
4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
CID 126600284
2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
CID 126600329
N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
CID 126611020

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid?
The IUPAC name of [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid (CID 126600638) is [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid is N#Cc1ccc(N2C[C@@H](COc3ccc(CNC(=O)O)cc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid?
The InChIKey is AHIZKDKCNZWZAM-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H17F6N3O4/c22-20(23,24)17-7-14(4-3-13(17)8-28)30-10-16(34-18(30)21(25,26)27)11-33-15-5-1-12(2-6-15)9-29-19(31)32/h1-7,16,18,29H,9-11H2,(H,31,32)/t16-,18+/m0/s1.
What are the key properties of [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid?
[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid has a molecular weight of 489.37 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid is sourced from PubChem (CID 126600638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).