5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid

C19H19ClF3NO3 — CID 69018455

IUPAC5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1(C)CCCO1
InChIInChI=1S/C19H19ClF3NO3/c1-11-13(17(25)26)9-16(24(11)10-18(2)6-3-7-27-18)14-8-12(19(21,22)23)4-5-15(14)20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,25,26)
InChIKeyVMKVLNOAXUFIPM-UHFFFAOYSA-N
MW401.81 g/mol
LogP5.40
Rot. Bonds4

About 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid

5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid (PubChem CID 69018455) has the molecular formula C19H19ClF3NO3 and a molecular weight of 401.81 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid
PubChem CID69018455
Molecular FormulaC19H19ClF3NO3
Molecular Weight401.81 g/mol
Exact Mass401.10
IUPAC Name5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1(C)CCCO1
InChIInChI=1S/C19H19ClF3NO3/c1-11-13(17(25)26)9-16(24(11)10-18(2)6-3-7-27-18)14-8-12(19(21,22)23)4-5-15(14)20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,25,26)
InChIKeyVMKVLNOAXUFIPM-UHFFFAOYSA-N
XLogP5.40
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.81
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid (CID 69018455) is 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1(C)CCCO1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is VMKVLNOAXUFIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO3/c1-11-13(17(25)26)9-16(24(11)10-18(2)6-3-7-27-18)14-8-12(19(21,22)23)4-5-15(14)20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,25,26).
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid?
5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 401.81 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 69018455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).