N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide

C19H18F3N3O3 — CID 19387070

IUPACN-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)=C1CNC(=O)C(F)(F)F
InChIInChI=1S/C19H18F3N3O3/c1-18(2)13(10-24-17(27)19(20,21)22)16(25-7-3-4-15(25)26)12-8-11(9-23)5-6-14(12)28-18/h5-6,8H,3-4,7,10H2,1-2H3,(H,24,27)
InChIKeyQDVSQILDOJBSRW-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.74
Rot. Bonds3

About N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 19387070) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID19387070
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC NameN-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)=C1CNC(=O)C(F)(F)F
InChIInChI=1S/C19H18F3N3O3/c1-18(2)13(10-24-17(27)19(20,21)22)16(25-7-3-4-15(25)26)12-8-11(9-23)5-6-14(12)28-18/h5-6,8H,3-4,7,10H2,1-2H3,(H,24,27)
InChIKeyQDVSQILDOJBSRW-UHFFFAOYSA-N
XLogP2.74
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 19387070) is N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide is CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)=C1CNC(=O)C(F)(F)F.
What is the InChIKey of N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is QDVSQILDOJBSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-18(2)13(10-24-17(27)19(20,21)22)16(25-7-3-4-15(25)26)12-8-11(9-23)5-6-14(12)28-18/h5-6,8H,3-4,7,10H2,1-2H3,(H,24,27).
What are the key properties of N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 393.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19387070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).