1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one

C21H22F3N3O2S — CID 166420890

IUPAC1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(c3nc4cc(C(F)(F)F)ccc4s3)CC2)C1
InChIInChI=1S/C21H22F3N3O2S/c1-2-18(28)27-10-7-14(12-27)20(29)26-8-5-13(6-9-26)19-25-16-11-15(21(22,23)24)3-4-17(16)30-19/h2-4,11,13-14H,1,5-10,12H2
InChIKeyRDKLZFWFISSOOM-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.06
Rot. Bonds3

About 1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166420890) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166420890
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(c3nc4cc(C(F)(F)F)ccc4s3)CC2)C1
InChIInChI=1S/C21H22F3N3O2S/c1-2-18(28)27-10-7-14(12-27)20(29)26-8-5-13(6-9-26)19-25-16-11-15(21(22,23)24)3-4-17(16)30-19/h2-4,11,13-14H,1,5-10,12H2
InChIKeyRDKLZFWFISSOOM-UHFFFAOYSA-N
XLogP4.06
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166420890) is 1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCC(c3nc4cc(C(F)(F)F)ccc4s3)CC2)C1.
What is the InChIKey of 1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RDKLZFWFISSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c1-2-18(28)27-10-7-14(12-27)20(29)26-8-5-13(6-9-26)19-25-16-11-15(21(22,23)24)3-4-17(16)30-19/h2-4,11,13-14H,1,5-10,12H2.
What are the key properties of 1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 437.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166420890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).