[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

C19H18F6N4O4 — CID 126600163

IUPAC[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(C(=O)[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)C1
InChIInChI=1S/C19H18F6N4O4/c1-27(17(31)32)12-4-5-28(8-12)15(30)14-9-29(16(33-14)19(23,24)25)11-3-2-10(7-26)13(6-11)18(20,21)22/h2-3,6,12,14,16H,4-5,8-9H2,1H3,(H,31,32)/t12?,14-,16+/m0/s1
InChIKeyQDICTWQZFDMJME-OTZYVQGASA-N
MW480.37 g/mol
LogP2.88
Rot. Bonds3

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

[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 126600163) has the molecular formula C19H18F6N4O4 and a molecular weight of 480.37 g/mol. Its IUPAC name is [1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID126600163
Molecular FormulaC19H18F6N4O4
Molecular Weight480.37 g/mol
Exact Mass480.12
IUPAC Name[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(C(=O)[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)C1
InChIInChI=1S/C19H18F6N4O4/c1-27(17(31)32)12-4-5-28(8-12)15(30)14-9-29(16(33-14)19(23,24)25)11-3-2-10(7-26)13(6-11)18(20,21)22/h2-3,6,12,14,16H,4-5,8-9H2,1H3,(H,31,32)/t12?,14-,16+/m0/s1
InChIKeyQDICTWQZFDMJME-OTZYVQGASA-N
XLogP2.88
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600458
4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126621168
4-[5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600348
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
[2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate
CID 151938227
N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600150
N-(3-cyanophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600480
methyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611094
tert-butyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611092
(2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611091

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 126600163) is [1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)C1CCN(C(=O)[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)C1.
What is the InChIKey of [1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is QDICTWQZFDMJME-OTZYVQGASA-N. The full InChI is InChI=1S/C19H18F6N4O4/c1-27(17(31)32)12-4-5-28(8-12)15(30)14-9-29(16(33-14)19(23,24)25)11-3-2-10(7-26)13(6-11)18(20,21)22/h2-3,6,12,14,16H,4-5,8-9H2,1H3,(H,31,32)/t12?,14-,16+/m0/s1.
What are the key properties of [1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 480.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 126600163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).