propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C20H22F3N5O3 — CID 66997072

IUPACpropan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(C(=O)N3CCNCC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H22F3N5O3/c1-13(2)31-17(29)3-6-28-12-25-18(26-28)14-9-15(11-16(10-14)20(21,22)23)19(30)27-7-4-24-5-8-27/h3,6,9-13,24H,4-5,7-8H2,1-2H3
InChIKeySAOSVCPEIGIOKX-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.43
Rot. Bonds5

About propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66997072) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66997072
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Namepropan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(C(=O)N3CCNCC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H22F3N5O3/c1-13(2)31-17(29)3-6-28-12-25-18(26-28)14-9-15(11-16(10-14)20(21,22)23)19(30)27-7-4-24-5-8-27/h3,6,9-13,24H,4-5,7-8H2,1-2H3
InChIKeySAOSVCPEIGIOKX-UHFFFAOYSA-N
XLogP2.43
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66997072) is propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)C=Cn1cnc(-c2cc(C(=O)N3CCNCC3)cc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is SAOSVCPEIGIOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-13(2)31-17(29)3-6-28-12-25-18(26-28)14-9-15(11-16(10-14)20(21,22)23)19(30)27-7-4-24-5-8-27/h3,6,9-13,24H,4-5,7-8H2,1-2H3.
What are the key properties of propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 437.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[3-(piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66997072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).