3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid

C12H12ClF3N2O4 — CID 121409846

IUPAC3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)C(=O)N[C@H](C)C(F)(F)F)c(Cl)c(C(=O)O)n1C
InChIInChI=1S/C12H12ClF3N2O4/c1-4-6(7(13)8(11(21)22)18(4)3)9(19)10(20)17-5(2)12(14,15)16/h5H,1-3H3,(H,17,20)(H,21,22)/t5-/m1/s1
InChIKeyFILAYJOEYVENNZ-RXMQYKEDSA-N
MW340.69 g/mol
LogP1.93
Rot. Bonds4

About 3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid

3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid (PubChem CID 121409846) has the molecular formula C12H12ClF3N2O4 and a molecular weight of 340.69 g/mol. Its IUPAC name is 3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid
PubChem CID121409846
Molecular FormulaC12H12ClF3N2O4
Molecular Weight340.69 g/mol
Exact Mass340.04
IUPAC Name3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)C(=O)N[C@H](C)C(F)(F)F)c(Cl)c(C(=O)O)n1C
InChIInChI=1S/C12H12ClF3N2O4/c1-4-6(7(13)8(11(21)22)18(4)3)9(19)10(20)17-5(2)12(14,15)16/h5H,1-3H3,(H,17,20)(H,21,22)/t5-/m1/s1
InChIKeyFILAYJOEYVENNZ-RXMQYKEDSA-N
XLogP1.93
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid?
The IUPAC name of 3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid (CID 121409846) is 3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid is Cc1c(C(=O)C(=O)N[C@H](C)C(F)(F)F)c(Cl)c(C(=O)O)n1C.
What is the InChIKey of 3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid?
The InChIKey is FILAYJOEYVENNZ-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H12ClF3N2O4/c1-4-6(7(13)8(11(21)22)18(4)3)9(19)10(20)17-5(2)12(14,15)16/h5H,1-3H3,(H,17,20)(H,21,22)/t5-/m1/s1.
What are the key properties of 3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid?
3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid has a molecular weight of 340.69 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,5-dimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 121409846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).