propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

C18H20F3N5O2 — CID 53386290

IUPACpropan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(NC3CCC3)nc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H20F3N5O2/c1-11(2)28-16(27)6-7-26-10-22-17(25-26)12-8-14(18(19,20)21)24-15(9-12)23-13-4-3-5-13/h6-11,13H,3-5H2,1-2H3,(H,23,24)/b7-6-
InChIKeyDOLHLROKHRBRLI-SREVYHEPSA-N
MW395.39 g/mol
LogP3.75
Rot. Bonds6

About propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386290) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386290
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Namepropan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(NC3CCC3)nc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H20F3N5O2/c1-11(2)28-16(27)6-7-26-10-22-17(25-26)12-8-14(18(19,20)21)24-15(9-12)23-13-4-3-5-13/h6-11,13H,3-5H2,1-2H3,(H,23,24)/b7-6-
InChIKeyDOLHLROKHRBRLI-SREVYHEPSA-N
XLogP3.75
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386181
propan-2-yl (Z)-3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386286
propan-2-yl (Z)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386289
propan-2-yl (Z)-3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503754
propan-2-yl (E)-3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996160
Propan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996161
propan-2-yl (E)-3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996389
Propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996391
propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997041
Propan-2-yl 3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997043
propan-2-yl (E)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997093
Propan-2-yl 3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997094

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386290) is propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(NC3CCC3)nc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is DOLHLROKHRBRLI-SREVYHEPSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-11(2)28-16(27)6-7-26-10-22-17(25-26)12-8-14(18(19,20)21)24-15(9-12)23-13-4-3-5-13/h6-11,13H,3-5H2,1-2H3,(H,23,24)/b7-6-.
What are the key properties of propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 395.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).