N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide

C13H13ClF3N3O — CID 154865404

IUPACN-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H13ClF3N3O/c1-2-11(21)19-9-3-4-20(7-9)12-10(14)5-8(6-18-12)13(15,16)17/h2,5-6,9H,1,3-4,7H2,(H,19,21)
InChIKeyCYBDVOBQPZNPLA-UHFFFAOYSA-N
MW319.71 g/mol
LogP2.63
Rot. Bonds3

About N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide

N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 154865404) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID154865404
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC NameN-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H13ClF3N3O/c1-2-11(21)19-9-3-4-20(7-9)12-10(14)5-8(6-18-12)13(15,16)17/h2,5-6,9H,1,3-4,7H2,(H,19,21)
InChIKeyCYBDVOBQPZNPLA-UHFFFAOYSA-N
XLogP2.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide (CID 154865404) is N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is CYBDVOBQPZNPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-2-11(21)19-9-3-4-20(7-9)12-10(14)5-8(6-18-12)13(15,16)17/h2,5-6,9H,1,3-4,7H2,(H,19,21).
What are the key properties of N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide?
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 319.71 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 154865404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).