N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

C21H14F6N4O2 — CID 126600150

IUPACN-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
SMILESCc1cc(C#N)ccc1NC(=O)C1CN(c2ccc(C#N)c(C(F)(F)F)c2)C(C(F)(F)F)O1
InChIInChI=1S/C21H14F6N4O2/c1-11-6-12(8-28)2-5-16(11)30-18(32)17-10-31(19(33-17)21(25,26)27)14-4-3-13(9-29)15(7-14)20(22,23)24/h2-7,17,19H,10H2,1H3,(H,30,32)
InChIKeyDZSAMSAXGGHJNM-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.49
Rot. Bonds3

About N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (PubChem CID 126600150) has the molecular formula C21H14F6N4O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
PubChem CID126600150
Molecular FormulaC21H14F6N4O2
Molecular Weight468.36 g/mol
Exact Mass468.10
IUPAC NameN-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
SMILESCc1cc(C#N)ccc1NC(=O)C1CN(c2ccc(C#N)c(C(F)(F)F)c2)C(C(F)(F)F)O1
InChIInChI=1S/C21H14F6N4O2/c1-11-6-12(8-28)2-5-16(11)30-18(32)17-10-31(19(33-17)21(25,26)27)14-4-3-13(9-29)15(7-14)20(22,23)24/h2-7,17,19H,10H2,1H3,(H,30,32)
InChIKeyDZSAMSAXGGHJNM-UHFFFAOYSA-N
XLogP4.49
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600480
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600633
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600331
(2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611072
4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600458
[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 126600163
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
(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611073
4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126621168
[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
CID 126600638

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The IUPAC name of N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (CID 126600150) is N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is Cc1cc(C#N)ccc1NC(=O)C1CN(c2ccc(C#N)c(C(F)(F)F)c2)C(C(F)(F)F)O1.
What is the InChIKey of N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The InChIKey is DZSAMSAXGGHJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O2/c1-11-6-12(8-28)2-5-16(11)30-18(32)17-10-31(19(33-17)21(25,26)27)14-4-3-13(9-29)15(7-14)20(22,23)24/h2-7,17,19H,10H2,1H3,(H,30,32).
What are the key properties of N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide has a molecular weight of 468.36 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 126600150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).