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

C19H18F6N4O4 — CID 126600163

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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