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

C18H17ClF3NO3 — CID 69020012

IUPAC5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1C[C@H]1CCCO1
InChIInChI=1S/C18H17ClF3NO3/c1-10-13(17(24)25)8-16(23(10)9-12-3-2-6-26-12)14-7-11(18(20,21)22)4-5-15(14)19/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeyRLRLKJMMZKEFPC-GFCCVEGCSA-N
MW387.79 g/mol
LogP5.01
Rot. Bonds4

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

5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid (PubChem CID 69020012) has the molecular formula C18H17ClF3NO3 and a molecular weight of 387.79 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid
PubChem CID69020012
Molecular FormulaC18H17ClF3NO3
Molecular Weight387.79 g/mol
Exact Mass387.08
IUPAC Name5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1C[C@H]1CCCO1
InChIInChI=1S/C18H17ClF3NO3/c1-10-13(17(24)25)8-16(23(10)9-12-3-2-6-26-12)14-7-11(18(20,21)22)4-5-15(14)19/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeyRLRLKJMMZKEFPC-GFCCVEGCSA-N
XLogP5.01
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.79
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid
CID 69018455
5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide
CID 11669950
5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 73000370
[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 69020396
[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 69018472
2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62702531
5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 51368412
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4302289
2-(oxolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 55116317
N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 11612423
N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3719640
2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid
CID 114135752

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid (CID 69020012) is 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1C[C@H]1CCCO1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid?
The InChIKey is RLRLKJMMZKEFPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17ClF3NO3/c1-10-13(17(24)25)8-16(23(10)9-12-3-2-6-26-12)14-7-11(18(20,21)22)4-5-15(14)19/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,24,25)/t12-/m1/s1.
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid?
5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid has a molecular weight of 387.79 g/mol, XLogP of 5.01, 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-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 69020012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).