[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate

C21H17F6N3O4 — CID 151145043

IUPAC[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate
SMILESCc1cc(OCC2CN(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)O2)ccc1OC(N)=O
InChIInChI=1S/C21H17F6N3O4/c1-11-6-14(4-5-17(11)34-19(29)31)32-10-15-9-30(18(33-15)21(25,26)27)13-3-2-12(8-28)16(7-13)20(22,23)24/h2-7,15,18H,9-10H2,1H3,(H2,29,31)
InChIKeyMWZZWZPNUXTXPT-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.52
Rot. Bonds5

About [4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate

[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate (PubChem CID 151145043) has the molecular formula C21H17F6N3O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is [4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate.

Molecular Properties

Compound Name[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate
PubChem CID151145043
Molecular FormulaC21H17F6N3O4
Molecular Weight489.37 g/mol
Exact Mass489.11
IUPAC Name[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate
SMILESCc1cc(OCC2CN(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)O2)ccc1OC(N)=O
InChIInChI=1S/C21H17F6N3O4/c1-11-6-14(4-5-17(11)34-19(29)31)32-10-15-9-30(18(33-15)21(25,26)27)13-3-2-12(8-28)16(7-13)20(22,23)24/h2-7,15,18H,9-10H2,1H3,(H2,29,31)
InChIKeyMWZZWZPNUXTXPT-UHFFFAOYSA-N
XLogP4.52
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(4-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600381
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-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
CID 126600638
4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600563
phenyl N-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamate
CID 140774850
[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
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-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
CID 126600284
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
CID 126600439
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-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate?
The IUPAC name of [4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate (CID 151145043) is [4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate.
What is the SMILES notation for [4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate?
The canonical SMILES for [4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate is Cc1cc(OCC2CN(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)O2)ccc1OC(N)=O.
What is the InChIKey of [4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate?
The InChIKey is MWZZWZPNUXTXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O4/c1-11-6-14(4-5-17(11)34-19(29)31)32-10-15-9-30(18(33-15)21(25,26)27)13-3-2-12(8-28)16(7-13)20(22,23)24/h2-7,15,18H,9-10H2,1H3,(H2,29,31).
What are the key properties of [4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate?
[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate has a molecular weight of 489.37 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate is sourced from PubChem (CID 151145043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).