[N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate

C21H18F6N2O3 — CID 171785454

IUPAC[N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)N(OC(=O)C(F)(F)F)c2cccc(C(F)(F)F)c2)cc1[C@H]1CCNC1
InChIInChI=1S/C21H18F6N2O3/c1-12-5-6-13(9-17(12)14-7-8-28-11-14)18(30)29(32-19(31)21(25,26)27)16-4-2-3-15(10-16)20(22,23)24/h2-6,9-10,14,28H,7-8,11H2,1H3/t14-/m0/s1
InChIKeyLSSCFWTUUJWJSL-AWEZNQCLSA-N
MW460.37 g/mol
LogP4.76
Rot. Bonds3

About [N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate

[N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate (PubChem CID 171785454) has the molecular formula C21H18F6N2O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is [N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate
PubChem CID171785454
Molecular FormulaC21H18F6N2O3
Molecular Weight460.37 g/mol
Exact Mass460.12
IUPAC Name[N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)N(OC(=O)C(F)(F)F)c2cccc(C(F)(F)F)c2)cc1[C@H]1CCNC1
InChIInChI=1S/C21H18F6N2O3/c1-12-5-6-13(9-17(12)14-7-8-28-11-14)18(30)29(32-19(31)21(25,26)27)16-4-2-3-15(10-16)20(22,23)24/h2-6,9-10,14,28H,7-8,11H2,1H3/t14-/m0/s1
InChIKeyLSSCFWTUUJWJSL-AWEZNQCLSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate?
The IUPAC name of [N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate (CID 171785454) is [N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate?
The canonical SMILES for [N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate is Cc1ccc(C(=O)N(OC(=O)C(F)(F)F)c2cccc(C(F)(F)F)c2)cc1[C@H]1CCNC1.
What is the InChIKey of [N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate?
The InChIKey is LSSCFWTUUJWJSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18F6N2O3/c1-12-5-6-13(9-17(12)14-7-8-28-11-14)18(30)29(32-19(31)21(25,26)27)16-4-2-3-15(10-16)20(22,23)24/h2-6,9-10,14,28H,7-8,11H2,1H3/t14-/m0/s1.
What are the key properties of [N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate?
[N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate has a molecular weight of 460.37 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 171785454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).